[(1'S,4aS,6S,7R,9S,10S,10aS)-10-acetyloxy-6,9-dihydroxy-1,1,4a-trimethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydro-2H-phenanthrene-7,2'-cyclopropane]-1'-yl]methyl acetate

C24H32O8 — CID 162932816

IUPAC[(1'S,4aS,6S,7R,9S,10S,10aS)-10-acetyloxy-6,9-dihydroxy-1,1,4a-trimethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydro-2H-phenanthrene-7,2'-cyclopropane]-1'-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@@]12C(=O)C1=C(C(=O)[C@H]2O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@H](OC(C)=O)[C@H]1O
InChIInChI=1S/C24H32O8/c1-11(25)31-10-13-9-24(13)20(29)14-15(17(28)21(24)30)23(5)8-6-7-22(3,4)19(23)18(16(14)27)32-12(2)26/h13,16,18-19,21,27,30H,6-10H2,1-5H3/t13-,16+,18-,19+,21-,23-,24+/m1/s1
InChIKeyJIJUBRUNSJAMST-CJAACYFJSA-N
MW448.51 g/mol
LogP1.50
Rot. Bonds3

About [(1'S,4aS,6S,7R,9S,10S,10aS)-10-acetyloxy-6,9-dihydroxy-1,1,4a-trimethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydro-2H-phenanthrene-7,2'-cyclopropane]-1'-yl]methyl acetate

[(1'S,4aS,6S,7R,9S,10S,10aS)-10-acetyloxy-6,9-dihydroxy-1,1,4a-trimethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydro-2H-phenanthrene-7,2'-cyclopropane]-1'-yl]methyl acetate (PubChem CID 162932816) has the molecular formula C24H32O8 and a molecular weight of 448.51 g/mol. Its IUPAC name is [(1'S,4aS,6S,7R,9S,10S,10aS)-10-acetyloxy-6,9-dihydroxy-1,1,4a-trimethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydro-2H-phenanthrene-7,2'-cyclopropane]-1'-yl]methyl acetate.

Molecular Properties

Compound Name[(1'S,4aS,6S,7R,9S,10S,10aS)-10-acetyloxy-6,9-dihydroxy-1,1,4a-trimethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydro-2H-phenanthrene-7,2'-cyclopropane]-1'-yl]methyl acetate
PubChem CID162932816
Molecular FormulaC24H32O8
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Name[(1'S,4aS,6S,7R,9S,10S,10aS)-10-acetyloxy-6,9-dihydroxy-1,1,4a-trimethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydro-2H-phenanthrene-7,2'-cyclopropane]-1'-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@@]12C(=O)C1=C(C(=O)[C@H]2O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@H](OC(C)=O)[C@H]1O
InChIInChI=1S/C24H32O8/c1-11(25)31-10-13-9-24(13)20(29)14-15(17(28)21(24)30)23(5)8-6-7-22(3,4)19(23)18(16(14)27)32-12(2)26/h13,16,18-19,21,27,30H,6-10H2,1-5H3/t13-,16+,18-,19+,21-,23-,24+/m1/s1
InChIKeyJIJUBRUNSJAMST-CJAACYFJSA-N
XLogP1.50
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1'S,4aS,6S,7R,9S,10S,10aS)-10-acetyloxy-6,9-dihydroxy-1,1,4a-trimethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydro-2H-phenanthrene-7,2'-cyclopropane]-1'-yl]methyl acetate with MolForge

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Related Compounds

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(13'-Acetyloxy-9',14'-dihydroxy-2,2',6',6'-tetramethyl-5',11'-dioxospiro[cyclopropane-1,12'-tetracyclo[8.4.0.02,7.03,14]tetradec-1(10)-ene]-8'-yl) acetate
CID 4552822
Myrothecol E
CID 118711161
Myrothecol D
CID 118719542
(2S,7S,9R,12R,13R,17R)-9,17-dihydroxy-2,6,6,13-tetramethyl-15-oxatetracyclo[8.7.0.02,7.012,17]heptadec-1(10)-ene-11,16-dione
CID 11416768
[(2S,2'S,3R,4bS,8aS,9S,10S)-3,10-dihydroxy-2',4b,7,8-tetramethyl-1,4,6-trioxospiro[5,8a,9,10-tetrahydro-3H-phenanthrene-2,1'-cyclopropane]-9-yl] acetate
CID 101317816
(2S,2'R,3R,4bS,8aS,9S,10S)-3,9,10-trihydroxy-2',4b,8,8-tetramethylspiro[5,6,7,8a,9,10-hexahydro-3H-phenanthrene-2,1'-cyclopropane]-1,4-dione
CID 21765221
[(2'S,4aS,6R,7S,9S,10S,10aS)-6,10-dihydroxy-1,2,2',4a-tetramethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydrophenanthrene-7,1'-cyclopropane]-9-yl] acetate
CID 71676380
Arthripenoid D
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3-oxoneomacrophorin II
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Frequently Asked Questions

What is the IUPAC name of [(1'S,4aS,6S,7R,9S,10S,10aS)-10-acetyloxy-6,9-dihydroxy-1,1,4a-trimethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydro-2H-phenanthrene-7,2'-cyclopropane]-1'-yl]methyl acetate?
The IUPAC name of [(1'S,4aS,6S,7R,9S,10S,10aS)-10-acetyloxy-6,9-dihydroxy-1,1,4a-trimethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydro-2H-phenanthrene-7,2'-cyclopropane]-1'-yl]methyl acetate (CID 162932816) is [(1'S,4aS,6S,7R,9S,10S,10aS)-10-acetyloxy-6,9-dihydroxy-1,1,4a-trimethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydro-2H-phenanthrene-7,2'-cyclopropane]-1'-yl]methyl acetate.
What is the SMILES notation for [(1'S,4aS,6S,7R,9S,10S,10aS)-10-acetyloxy-6,9-dihydroxy-1,1,4a-trimethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydro-2H-phenanthrene-7,2'-cyclopropane]-1'-yl]methyl acetate?
The canonical SMILES for [(1'S,4aS,6S,7R,9S,10S,10aS)-10-acetyloxy-6,9-dihydroxy-1,1,4a-trimethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydro-2H-phenanthrene-7,2'-cyclopropane]-1'-yl]methyl acetate is CC(=O)OC[C@H]1C[C@@]12C(=O)C1=C(C(=O)[C@H]2O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@H](OC(C)=O)[C@H]1O.
What is the InChIKey of [(1'S,4aS,6S,7R,9S,10S,10aS)-10-acetyloxy-6,9-dihydroxy-1,1,4a-trimethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydro-2H-phenanthrene-7,2'-cyclopropane]-1'-yl]methyl acetate?
The InChIKey is JIJUBRUNSJAMST-CJAACYFJSA-N. The full InChI is InChI=1S/C24H32O8/c1-11(25)31-10-13-9-24(13)20(29)14-15(17(28)21(24)30)23(5)8-6-7-22(3,4)19(23)18(16(14)27)32-12(2)26/h13,16,18-19,21,27,30H,6-10H2,1-5H3/t13-,16+,18-,19+,21-,23-,24+/m1/s1.
What are the key properties of [(1'S,4aS,6S,7R,9S,10S,10aS)-10-acetyloxy-6,9-dihydroxy-1,1,4a-trimethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydro-2H-phenanthrene-7,2'-cyclopropane]-1'-yl]methyl acetate?
[(1'S,4aS,6S,7R,9S,10S,10aS)-10-acetyloxy-6,9-dihydroxy-1,1,4a-trimethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydro-2H-phenanthrene-7,2'-cyclopropane]-1'-yl]methyl acetate has a molecular weight of 448.51 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'S,4aS,6S,7R,9S,10S,10aS)-10-acetyloxy-6,9-dihydroxy-1,1,4a-trimethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydro-2H-phenanthrene-7,2'-cyclopropane]-1'-yl]methyl acetate is sourced from PubChem (CID 162932816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).