[(2R,3S,4S,5R,6S)-6-[(3aR,7R,7aR)-7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl]oxy-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

C32H40O11 — CID 14527096

IUPAC[(2R,3S,4S,5R,6S)-6-[(3aR,7R,7aR)-7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl]oxy-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCC(=O)O[C@H]1[C@H](O[C@]23C=C(C)C4(CC4)[C@](C)(O)[C@H]2C(=O)C(C)(C)C3)O[C@H](CO)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H]1O
InChIInChI=1S/C32H40O11/c1-17-14-32(16-29(3,4)27(38)26(32)30(5,39)31(17)12-13-31)43-28-25(40-18(2)34)23(37)24(21(15-33)41-28)42-22(36)11-8-19-6-9-20(35)10-7-19/h6-11,14,21,23-26,28,33,35,37,39H,12-13,15-16H2,1-5H3/b11-8+/t21-,23+,24-,25-,26-,28+,30-,32+/m1/s1
InChIKeyDVWGIWHUFAGTJO-KUVSSKLUSA-N
MW600.66 g/mol
LogP2.19
Rot. Bonds7

About [(2R,3S,4S,5R,6S)-6-[(3aR,7R,7aR)-7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl]oxy-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

[(2R,3S,4S,5R,6S)-6-[(3aR,7R,7aR)-7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl]oxy-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 14527096) has the molecular formula C32H40O11 and a molecular weight of 600.66 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[(3aR,7R,7aR)-7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl]oxy-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-6-[(3aR,7R,7aR)-7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl]oxy-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID14527096
Molecular FormulaC32H40O11
Molecular Weight600.66 g/mol
Exact Mass600.26
IUPAC Name[(2R,3S,4S,5R,6S)-6-[(3aR,7R,7aR)-7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl]oxy-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCC(=O)O[C@H]1[C@H](O[C@]23C=C(C)C4(CC4)[C@](C)(O)[C@H]2C(=O)C(C)(C)C3)O[C@H](CO)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H]1O
InChIInChI=1S/C32H40O11/c1-17-14-32(16-29(3,4)27(38)26(32)30(5,39)31(17)12-13-31)43-28-25(40-18(2)34)23(37)24(21(15-33)41-28)42-22(36)11-8-19-6-9-20(35)10-7-19/h6-11,14,21,23-26,28,33,35,37,39H,12-13,15-16H2,1-5H3/b11-8+/t21-,23+,24-,25-,26-,28+,30-,32+/m1/s1
InChIKeyDVWGIWHUFAGTJO-KUVSSKLUSA-N
XLogP2.19
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.66
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6S)-6-[(3aR,7R,7aR)-7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl]oxy-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl)oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 78410025
[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162983735
[(1R,4aR,7R,7aS)-4-[[(2R,3R,4R,5S,6S)-5-acetyloxy-4-hydroxy-6-(hydroxymethyl)-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxymethyl]-7-hydroxy-7-(hydroxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
CID 162807566
[4-acetyloxy-5-hydroxy-6-(2-hydroxycyclohexyl)oxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 73238327
[(2S,3S,4R,5R)-4-acetyloxy-2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162857488
[(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 10724147
[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 102198270
[(2S)-2-[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 154791054
[3,4-dihydroxy-6-[3-hydroxy-2,5-bis(hydroxymethyl)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxolan-2-yl]oxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 75061248
[(2S,3S,4R,5R)-4-acetyloxy-2-[(2R,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
CID 102076162
[(2S,3S,4R,5R)-4-acetyloxy-2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-hydroxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 102502728
[4-acetyloxy-2-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 78120110

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[(3aR,7R,7aR)-7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl]oxy-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-6-[(3aR,7R,7aR)-7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl]oxy-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 14527096) is [(2R,3S,4S,5R,6S)-6-[(3aR,7R,7aR)-7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl]oxy-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[(3aR,7R,7aR)-7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl]oxy-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[(3aR,7R,7aR)-7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl]oxy-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is CC(=O)O[C@H]1[C@H](O[C@]23C=C(C)C4(CC4)[C@](C)(O)[C@H]2C(=O)C(C)(C)C3)O[C@H](CO)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[(3aR,7R,7aR)-7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl]oxy-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is DVWGIWHUFAGTJO-KUVSSKLUSA-N. The full InChI is InChI=1S/C32H40O11/c1-17-14-32(16-29(3,4)27(38)26(32)30(5,39)31(17)12-13-31)43-28-25(40-18(2)34)23(37)24(21(15-33)41-28)42-22(36)11-8-19-6-9-20(35)10-7-19/h6-11,14,21,23-26,28,33,35,37,39H,12-13,15-16H2,1-5H3/b11-8+/t21-,23+,24-,25-,26-,28+,30-,32+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-6-[(3aR,7R,7aR)-7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl]oxy-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
[(2R,3S,4S,5R,6S)-6-[(3aR,7R,7aR)-7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl]oxy-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 600.66 g/mol, XLogP of 2.19, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-6-[(3aR,7R,7aR)-7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl]oxy-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 14527096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).