(3S,3aR,6E,9S,10E,11aS)-3,6,10-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,3a,4,5,8,9,11a-octahydrocyclopenta[10]annulen-2-one

C22H34O7 — CID 163098115

IUPAC(3S,3aR,6E,9S,10E,11aS)-3,6,10-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,3a,4,5,8,9,11a-octahydrocyclopenta[10]annulen-2-one
SMILESC/C1=C\C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(C)=C/[C@H]2CC(=O)[C@@H](C)[C@@H]2CC1
InChIInChI=1S/C22H34O7/c1-11-4-6-15-13(3)16(24)9-14(15)8-12(2)17(7-5-11)28-22-21(27)20(26)19(25)18(10-23)29-22/h5,8,13-15,17-23,25-27H,4,6-7,9-10H2,1-3H3/b11-5+,12-8+/t13-,14-,15-,17-,18+,19+,20-,21+,22+/m0/s1
InChIKeyPIGWEWIMWORLSM-NYGLTVQJSA-N
MW410.51 g/mol
LogP1.09
Rot. Bonds3

About (3S,3aR,6E,9S,10E,11aS)-3,6,10-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,3a,4,5,8,9,11a-octahydrocyclopenta[10]annulen-2-one

(3S,3aR,6E,9S,10E,11aS)-3,6,10-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,3a,4,5,8,9,11a-octahydrocyclopenta[10]annulen-2-one (PubChem CID 163098115) has the molecular formula C22H34O7 and a molecular weight of 410.51 g/mol. Its IUPAC name is (3S,3aR,6E,9S,10E,11aS)-3,6,10-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,3a,4,5,8,9,11a-octahydrocyclopenta[10]annulen-2-one.

Molecular Properties

Compound Name(3S,3aR,6E,9S,10E,11aS)-3,6,10-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,3a,4,5,8,9,11a-octahydrocyclopenta[10]annulen-2-one
PubChem CID163098115
Molecular FormulaC22H34O7
Molecular Weight410.51 g/mol
Exact Mass410.23
IUPAC Name(3S,3aR,6E,9S,10E,11aS)-3,6,10-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,3a,4,5,8,9,11a-octahydrocyclopenta[10]annulen-2-one
SMILESC/C1=C\C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(C)=C/[C@H]2CC(=O)[C@@H](C)[C@@H]2CC1
InChIInChI=1S/C22H34O7/c1-11-4-6-15-13(3)16(24)9-14(15)8-12(2)17(7-5-11)28-22-21(27)20(26)19(25)18(10-23)29-22/h5,8,13-15,17-23,25-27H,4,6-7,9-10H2,1-3H3/b11-5+,12-8+/t13-,14-,15-,17-,18+,19+,20-,21+,22+/m0/s1
InChIKeyPIGWEWIMWORLSM-NYGLTVQJSA-N
XLogP1.09
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,3aR,6E,9S,10E,11aS)-3,6,10-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,3a,4,5,8,9,11a-octahydrocyclopenta[10]annulen-2-one with MolForge

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Related Compounds

(3S,3aS,6E,9S,10E,11aR)-6-(hydroxymethyl)-3,10-dimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 162933289
9-hydroxy-3,6,10-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 163082601
[(3S,3aR,4S,6E,9S,10E,11aR)-4-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-[(2S,3aR,5R,8aR)-3,8-dimethylidene-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoate
CID 23786397
methyl 7-methyl-6-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 11968402
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol
CID 42603665
(1S,4aS,7R,7aR)-7-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
CID 129416153
(1S,7S)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
CID 100929403
(5R,7S)-4,7-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-cyclopenta[c]pyran-1-one
CID 10617255
methyl (1S)-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 133053440
methyl (1R,4aR,7S,7aS)-7-methyl-5-oxo-1-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 126969381
(4R,4aR,6R,7R,7aS)-4,7-dimethyl-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
CID 162990650
2-(hydroxymethyl)-6-[[4-(hydroxymethyl)-7-methyl-1,6,7,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]oxane-3,4,5-triol
CID 85146467

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6E,9S,10E,11aS)-3,6,10-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,3a,4,5,8,9,11a-octahydrocyclopenta[10]annulen-2-one?
The IUPAC name of (3S,3aR,6E,9S,10E,11aS)-3,6,10-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,3a,4,5,8,9,11a-octahydrocyclopenta[10]annulen-2-one (CID 163098115) is (3S,3aR,6E,9S,10E,11aS)-3,6,10-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,3a,4,5,8,9,11a-octahydrocyclopenta[10]annulen-2-one.
What is the SMILES notation for (3S,3aR,6E,9S,10E,11aS)-3,6,10-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,3a,4,5,8,9,11a-octahydrocyclopenta[10]annulen-2-one?
The canonical SMILES for (3S,3aR,6E,9S,10E,11aS)-3,6,10-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,3a,4,5,8,9,11a-octahydrocyclopenta[10]annulen-2-one is C/C1=C\C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(C)=C/[C@H]2CC(=O)[C@@H](C)[C@@H]2CC1.
What is the InChIKey of (3S,3aR,6E,9S,10E,11aS)-3,6,10-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,3a,4,5,8,9,11a-octahydrocyclopenta[10]annulen-2-one?
The InChIKey is PIGWEWIMWORLSM-NYGLTVQJSA-N. The full InChI is InChI=1S/C22H34O7/c1-11-4-6-15-13(3)16(24)9-14(15)8-12(2)17(7-5-11)28-22-21(27)20(26)19(25)18(10-23)29-22/h5,8,13-15,17-23,25-27H,4,6-7,9-10H2,1-3H3/b11-5+,12-8+/t13-,14-,15-,17-,18+,19+,20-,21+,22+/m0/s1.
What are the key properties of (3S,3aR,6E,9S,10E,11aS)-3,6,10-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,3a,4,5,8,9,11a-octahydrocyclopenta[10]annulen-2-one?
(3S,3aR,6E,9S,10E,11aS)-3,6,10-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,3a,4,5,8,9,11a-octahydrocyclopenta[10]annulen-2-one has a molecular weight of 410.51 g/mol, XLogP of 1.09, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6E,9S,10E,11aS)-3,6,10-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,3a,4,5,8,9,11a-octahydrocyclopenta[10]annulen-2-one is sourced from PubChem (CID 163098115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).