(1S,13S,17R)-17-hydroxy-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,9,15-tetraen-14-one

C20H26O3 — CID 163027376

IUPAC(1S,13S,17R)-17-hydroxy-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,9,15-tetraen-14-one
SMILESCC1=CCC[C@]2(C)C(=O)C=C[C@@](C)(O)[C@H]2Cc2c(C)coc2C1
InChIInChI=1S/C20H26O3/c1-13-6-5-8-19(3)17(20(4,22)9-7-18(19)21)11-15-14(2)12-23-16(15)10-13/h6-7,9,12,17,22H,5,8,10-11H2,1-4H3/t17-,19-,20+/m0/s1
InChIKeyUNWQTRIKKFHFSA-YSIASYRMSA-N
MW314.43 g/mol
LogP3.93
Rot. Bonds

About (1S,13S,17R)-17-hydroxy-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,9,15-tetraen-14-one

(1S,13S,17R)-17-hydroxy-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,9,15-tetraen-14-one (PubChem CID 163027376) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (1S,13S,17R)-17-hydroxy-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,9,15-tetraen-14-one.

Molecular Properties

Compound Name(1S,13S,17R)-17-hydroxy-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,9,15-tetraen-14-one
PubChem CID163027376
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(1S,13S,17R)-17-hydroxy-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,9,15-tetraen-14-one
SMILESCC1=CCC[C@]2(C)C(=O)C=C[C@@](C)(O)[C@H]2Cc2c(C)coc2C1
InChIInChI=1S/C20H26O3/c1-13-6-5-8-19(3)17(20(4,22)9-7-18(19)21)11-15-14(2)12-23-16(15)10-13/h6-7,9,12,17,22H,5,8,10-11H2,1-4H3/t17-,19-,20+/m0/s1
InChIKeyUNWQTRIKKFHFSA-YSIASYRMSA-N
XLogP3.93
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,13S,17R)-17-hydroxy-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,9,15-tetraen-14-one with MolForge

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Related Compounds

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CID 162981334
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CID 71326738
[(4aR,5R,6S)-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-6-yl] 2-methylprop-2-enoate
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3,8-dimethyl-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-13-one
CID 618457
(3aR,4S,5aR,9R,9aS,9bS)-4,9-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-2,6-dione
CID 162884076
(3S,3aR,5aR,9R,9aS,9bR)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione
CID 638222
(3R,3aR,5aS,9S,9aR,9bR)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione
CID 133121292
(3aR,5S,6R,15aS)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-2-one
CID 162888140

Frequently Asked Questions

What is the IUPAC name of (1S,13S,17R)-17-hydroxy-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,9,15-tetraen-14-one?
The IUPAC name of (1S,13S,17R)-17-hydroxy-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,9,15-tetraen-14-one (CID 163027376) is (1S,13S,17R)-17-hydroxy-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,9,15-tetraen-14-one.
What is the SMILES notation for (1S,13S,17R)-17-hydroxy-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,9,15-tetraen-14-one?
The canonical SMILES for (1S,13S,17R)-17-hydroxy-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,9,15-tetraen-14-one is CC1=CCC[C@]2(C)C(=O)C=C[C@@](C)(O)[C@H]2Cc2c(C)coc2C1.
What is the InChIKey of (1S,13S,17R)-17-hydroxy-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,9,15-tetraen-14-one?
The InChIKey is UNWQTRIKKFHFSA-YSIASYRMSA-N. The full InChI is InChI=1S/C20H26O3/c1-13-6-5-8-19(3)17(20(4,22)9-7-18(19)21)11-15-14(2)12-23-16(15)10-13/h6-7,9,12,17,22H,5,8,10-11H2,1-4H3/t17-,19-,20+/m0/s1.
What are the key properties of (1S,13S,17R)-17-hydroxy-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,9,15-tetraen-14-one?
(1S,13S,17R)-17-hydroxy-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,9,15-tetraen-14-one has a molecular weight of 314.43 g/mol, XLogP of 3.93, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13S,17R)-17-hydroxy-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,9,15-tetraen-14-one is sourced from PubChem (CID 163027376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).