(1S,2S,5R,6S,9S,10S,11R)-6-hydroxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadec-12-en-14-one

C19H28O3 — CID 98509916

IUPAC(1S,2S,5R,6S,9S,10S,11R)-6-hydroxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadec-12-en-14-one
SMILESC[C@H]1C2=CC(=O)CC[C@](C)(O2)[C@H]2CC[C@@]3(C)[C@@H](O)CC[C@H]3[C@@H]12
InChIInChI=1S/C19H28O3/c1-11-15-10-12(20)6-9-19(3,22-15)14-7-8-18(2)13(17(11)14)4-5-16(18)21/h10-11,13-14,16-17,21H,4-9H2,1-3H3/t11-,13-,14-,16-,17+,18+,19-/m0/s1
InChIKeyXVUYQLZEPVZWCY-WOQHHHGVSA-N
MW304.43 g/mol
LogP3.46
Rot. Bonds

About (1S,2S,5R,6S,9S,10S,11R)-6-hydroxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadec-12-en-14-one

(1S,2S,5R,6S,9S,10S,11R)-6-hydroxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadec-12-en-14-one (PubChem CID 98509916) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (1S,2S,5R,6S,9S,10S,11R)-6-hydroxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadec-12-en-14-one.

Molecular Properties

Compound Name(1S,2S,5R,6S,9S,10S,11R)-6-hydroxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadec-12-en-14-one
PubChem CID98509916
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(1S,2S,5R,6S,9S,10S,11R)-6-hydroxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadec-12-en-14-one
SMILESC[C@H]1C2=CC(=O)CC[C@](C)(O2)[C@H]2CC[C@@]3(C)[C@@H](O)CC[C@H]3[C@@H]12
InChIInChI=1S/C19H28O3/c1-11-15-10-12(20)6-9-19(3,22-15)14-7-8-18(2)13(17(11)14)4-5-16(18)21/h10-11,13-14,16-17,21H,4-9H2,1-3H3/t11-,13-,14-,16-,17+,18+,19-/m0/s1
InChIKeyXVUYQLZEPVZWCY-WOQHHHGVSA-N
XLogP3.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2S,5R,6S,9S,10S,11R)-6-hydroxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadec-12-en-14-one with MolForge

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Related Compounds

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CID 70584995
(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7985137
(8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162931702
(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 638016
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6013
(8R,9S,10S,13R,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 40785050
(9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 135012819
(17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
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(7S,10R,13S,17S)-17-hydroxy-7-[(Z)-4-[(7S,10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]but-2-enyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 46830299

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S,9S,10S,11R)-6-hydroxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadec-12-en-14-one?
The IUPAC name of (1S,2S,5R,6S,9S,10S,11R)-6-hydroxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadec-12-en-14-one (CID 98509916) is (1S,2S,5R,6S,9S,10S,11R)-6-hydroxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadec-12-en-14-one.
What is the SMILES notation for (1S,2S,5R,6S,9S,10S,11R)-6-hydroxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadec-12-en-14-one?
The canonical SMILES for (1S,2S,5R,6S,9S,10S,11R)-6-hydroxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadec-12-en-14-one is C[C@H]1C2=CC(=O)CC[C@](C)(O2)[C@H]2CC[C@@]3(C)[C@@H](O)CC[C@H]3[C@@H]12.
What is the InChIKey of (1S,2S,5R,6S,9S,10S,11R)-6-hydroxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadec-12-en-14-one?
The InChIKey is XVUYQLZEPVZWCY-WOQHHHGVSA-N. The full InChI is InChI=1S/C19H28O3/c1-11-15-10-12(20)6-9-19(3,22-15)14-7-8-18(2)13(17(11)14)4-5-16(18)21/h10-11,13-14,16-17,21H,4-9H2,1-3H3/t11-,13-,14-,16-,17+,18+,19-/m0/s1.
What are the key properties of (1S,2S,5R,6S,9S,10S,11R)-6-hydroxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadec-12-en-14-one?
(1S,2S,5R,6S,9S,10S,11R)-6-hydroxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadec-12-en-14-one has a molecular weight of 304.43 g/mol, XLogP of 3.46, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6S,9S,10S,11R)-6-hydroxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadec-12-en-14-one is sourced from PubChem (CID 98509916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).