(1R,5S,6S,14S)-5,6,11-trihydroxy-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one

C18H22O5 — CID 90169301

IUPAC(1R,5S,6S,14S)-5,6,11-trihydroxy-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
SMILESCCC[C@]12c3c4ccc(O)c3O[C@H]1C(=O)CC[C@@]2(O)[C@@](C)(O)C4
InChIInChI=1S/C18H22O5/c1-3-7-17-13-10-4-5-11(19)14(13)23-15(17)12(20)6-8-18(17,22)16(2,21)9-10/h4-5,15,19,21-22H,3,6-9H2,1-2H3/t15-,16-,17-,18+/m0/s1
InChIKeyWCFXMCSBUDVANO-XLAORIBOSA-N
MW318.37 g/mol
LogP1.59
Rot. Bonds2

About (1R,5S,6S,14S)-5,6,11-trihydroxy-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one

(1R,5S,6S,14S)-5,6,11-trihydroxy-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one (PubChem CID 90169301) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is (1R,5S,6S,14S)-5,6,11-trihydroxy-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one.

Molecular Properties

Compound Name(1R,5S,6S,14S)-5,6,11-trihydroxy-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
PubChem CID90169301
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name(1R,5S,6S,14S)-5,6,11-trihydroxy-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
SMILESCCC[C@]12c3c4ccc(O)c3O[C@H]1C(=O)CC[C@@]2(O)[C@@](C)(O)C4
InChIInChI=1S/C18H22O5/c1-3-7-17-13-10-4-5-11(19)14(13)23-15(17)12(20)6-8-18(17,22)16(2,21)9-10/h4-5,15,19,21-22H,3,6-9H2,1-2H3/t15-,16-,17-,18+/m0/s1
InChIKeyWCFXMCSBUDVANO-XLAORIBOSA-N
XLogP1.59
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,5S,6S,14S)-5,6,11-trihydroxy-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(14S)-11-hydroxy-5-methoxy-6-(methylamino)-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
CID 54268600
(1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-5,11-dihydroxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
CID 130206743
(1R,5S,14S)-6-(tert-butylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
CID 71042855
(4R,4aS,7aR)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70950653
(1R,5R,6R,14S)-3,4,5,11-tetrahydroxy-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
CID 90169304
6-(cyclopropylmethylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
CID 46216743
(4R,4aS,12bS)-4a,9-dihydroxy-3-propyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 162533366
(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrobromide
CID 140665547
(1R,5S,6R,14S)-5,11-dihydroxy-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one
CID 130400558
(1R,5S,6R,14S)-6-(cyclopropylmethylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one;hydrochloride
CID 46232166
(4R,4aS,12bS)-4a-butoxy-9-hydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68539314
(4R,12R,16S)-9,16-dihydroxy-3-methyl-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-trien-13-one
CID 129172833

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S,14S)-5,6,11-trihydroxy-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one?
The IUPAC name of (1R,5S,6S,14S)-5,6,11-trihydroxy-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one (CID 90169301) is (1R,5S,6S,14S)-5,6,11-trihydroxy-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one.
What is the SMILES notation for (1R,5S,6S,14S)-5,6,11-trihydroxy-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one?
The canonical SMILES for (1R,5S,6S,14S)-5,6,11-trihydroxy-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one is CCC[C@]12c3c4ccc(O)c3O[C@H]1C(=O)CC[C@@]2(O)[C@@](C)(O)C4.
What is the InChIKey of (1R,5S,6S,14S)-5,6,11-trihydroxy-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one?
The InChIKey is WCFXMCSBUDVANO-XLAORIBOSA-N. The full InChI is InChI=1S/C18H22O5/c1-3-7-17-13-10-4-5-11(19)14(13)23-15(17)12(20)6-8-18(17,22)16(2,21)9-10/h4-5,15,19,21-22H,3,6-9H2,1-2H3/t15-,16-,17-,18+/m0/s1.
What are the key properties of (1R,5S,6S,14S)-5,6,11-trihydroxy-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one?
(1R,5S,6S,14S)-5,6,11-trihydroxy-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one has a molecular weight of 318.37 g/mol, XLogP of 1.59, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S,14S)-5,6,11-trihydroxy-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one is sourced from PubChem (CID 90169301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).