[4,5-dihydroxy-6-(hydroxymethyl)-2-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl)oxyoxan-3-yl] acetate

C23H34O9 — CID 14313737

IUPAC[4,5-dihydroxy-6-(hydroxymethyl)-2-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl)oxyoxan-3-yl] acetate
SMILESCC(=O)OC1C(OC23C=C(C)C4(CC4)C(C)(O)C2C(=O)C(C)(C)C3)OC(CO)C(O)C1O
InChIInChI=1S/C23H34O9/c1-11-8-23(10-20(3,4)18(28)17(23)21(5,29)22(11)6-7-22)32-19-16(30-12(2)25)15(27)14(26)13(9-24)31-19/h8,13-17,19,24,26-27,29H,6-7,9-10H2,1-5H3
InChIKeyRYLFQOVBQSESBN-UHFFFAOYSA-N
MW454.52 g/mol
LogP0.22
Rot. Bonds4

About [4,5-dihydroxy-6-(hydroxymethyl)-2-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl)oxyoxan-3-yl] acetate

[4,5-dihydroxy-6-(hydroxymethyl)-2-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl)oxyoxan-3-yl] acetate (PubChem CID 14313737) has the molecular formula C23H34O9 and a molecular weight of 454.52 g/mol. Its IUPAC name is [4,5-dihydroxy-6-(hydroxymethyl)-2-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl)oxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[4,5-dihydroxy-6-(hydroxymethyl)-2-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl)oxyoxan-3-yl] acetate
PubChem CID14313737
Molecular FormulaC23H34O9
Molecular Weight454.52 g/mol
Exact Mass454.22
IUPAC Name[4,5-dihydroxy-6-(hydroxymethyl)-2-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl)oxyoxan-3-yl] acetate
SMILESCC(=O)OC1C(OC23C=C(C)C4(CC4)C(C)(O)C2C(=O)C(C)(C)C3)OC(CO)C(O)C1O
InChIInChI=1S/C23H34O9/c1-11-8-23(10-20(3,4)18(28)17(23)21(5,29)22(11)6-7-22)32-19-16(30-12(2)25)15(27)14(26)13(9-24)31-19/h8,13-17,19,24,26-27,29H,6-7,9-10H2,1-5H3
InChIKeyRYLFQOVBQSESBN-UHFFFAOYSA-N
XLogP0.22
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4,5-dihydroxy-6-(hydroxymethyl)-2-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl)oxyoxan-3-yl] acetate with MolForge

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Related Compounds

[(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
[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,3aR,7S)-7-hydroxy-2,5,7-trimethyl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one
CID 53297436
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl] acetate
CID 54161603
[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 56621960
[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl] acetate
CID 67926222
[(3R,4S,5R,6R)-2,3-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 70122725
[5,6-diacetyloxy-3-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate
CID 118074537
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 14859665
[(2R,4S,5S)-4,5-dihydroxy-2-[[(3S,4S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] acetate
CID 156595905
[(2R,4R,5S)-2-[(3S,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
CID 71217101
[(2R,3R,4S,5S,6R)-3-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 56627042

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-6-(hydroxymethyl)-2-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl)oxyoxan-3-yl] acetate?
The IUPAC name of [4,5-dihydroxy-6-(hydroxymethyl)-2-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl)oxyoxan-3-yl] acetate (CID 14313737) is [4,5-dihydroxy-6-(hydroxymethyl)-2-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl)oxyoxan-3-yl] acetate.
What is the SMILES notation for [4,5-dihydroxy-6-(hydroxymethyl)-2-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl)oxyoxan-3-yl] acetate?
The canonical SMILES for [4,5-dihydroxy-6-(hydroxymethyl)-2-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl)oxyoxan-3-yl] acetate is CC(=O)OC1C(OC23C=C(C)C4(CC4)C(C)(O)C2C(=O)C(C)(C)C3)OC(CO)C(O)C1O.
What is the InChIKey of [4,5-dihydroxy-6-(hydroxymethyl)-2-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl)oxyoxan-3-yl] acetate?
The InChIKey is RYLFQOVBQSESBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O9/c1-11-8-23(10-20(3,4)18(28)17(23)21(5,29)22(11)6-7-22)32-19-16(30-12(2)25)15(27)14(26)13(9-24)31-19/h8,13-17,19,24,26-27,29H,6-7,9-10H2,1-5H3.
What are the key properties of [4,5-dihydroxy-6-(hydroxymethyl)-2-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl)oxyoxan-3-yl] acetate?
[4,5-dihydroxy-6-(hydroxymethyl)-2-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl)oxyoxan-3-yl] acetate has a molecular weight of 454.52 g/mol, XLogP of 0.22, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-6-(hydroxymethyl)-2-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl)oxyoxan-3-yl] acetate is sourced from PubChem (CID 14313737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).