(3S,3aS,5Z,7S,10S,11aS)-7-hydroxy-3,6,10-trimethyl-3,3a,4,7,8,10,11,11a-octahydrocyclodeca[b]furan-2,9-dione

C15H22O4 — CID 25178789

IUPAC(3S,3aS,5Z,7S,10S,11aS)-7-hydroxy-3,6,10-trimethyl-3,3a,4,7,8,10,11,11a-octahydrocyclodeca[b]furan-2,9-dione
SMILESC/C1=C/C[C@@H]2[C@H](C[C@H](C)C(=O)C[C@@H]1O)OC(=O)[C@H]2C
InChIInChI=1S/C15H22O4/c1-8-4-5-11-10(3)15(18)19-14(11)6-9(2)13(17)7-12(8)16/h4,9-12,14,16H,5-7H2,1-3H3/b8-4-/t9-,10-,11-,12-,14-/m0/s1
InChIKeyWWFVXDDGYDVURM-DSOHXUBJSA-N
MW266.34 g/mol
LogP1.86
Rot. Bonds

About (3S,3aS,5Z,7S,10S,11aS)-7-hydroxy-3,6,10-trimethyl-3,3a,4,7,8,10,11,11a-octahydrocyclodeca[b]furan-2,9-dione

(3S,3aS,5Z,7S,10S,11aS)-7-hydroxy-3,6,10-trimethyl-3,3a,4,7,8,10,11,11a-octahydrocyclodeca[b]furan-2,9-dione (PubChem CID 25178789) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3S,3aS,5Z,7S,10S,11aS)-7-hydroxy-3,6,10-trimethyl-3,3a,4,7,8,10,11,11a-octahydrocyclodeca[b]furan-2,9-dione.

Molecular Properties

Compound Name(3S,3aS,5Z,7S,10S,11aS)-7-hydroxy-3,6,10-trimethyl-3,3a,4,7,8,10,11,11a-octahydrocyclodeca[b]furan-2,9-dione
PubChem CID25178789
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3S,3aS,5Z,7S,10S,11aS)-7-hydroxy-3,6,10-trimethyl-3,3a,4,7,8,10,11,11a-octahydrocyclodeca[b]furan-2,9-dione
SMILESC/C1=C/C[C@@H]2[C@H](C[C@H](C)C(=O)C[C@@H]1O)OC(=O)[C@H]2C
InChIInChI=1S/C15H22O4/c1-8-4-5-11-10(3)15(18)19-14(11)6-9(2)13(17)7-12(8)16/h4,9-12,14,16H,5-7H2,1-3H3/b8-4-/t9-,10-,11-,12-,14-/m0/s1
InChIKeyWWFVXDDGYDVURM-DSOHXUBJSA-N
XLogP1.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3aS,5Z,7S,10S,11aS)-7-hydroxy-3,6,10-trimethyl-3,3a,4,7,8,10,11,11a-octahydrocyclodeca[b]furan-2,9-dione with MolForge

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Related Compounds

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CID 24829133
(3aR,5S,7aS)-5-hydroxy-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 131067489
3,6,9-trimethyl-3,3a,4,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
CID 5251864
3,6,10-trimethyl-3,3a,4,6,7,8,11,11a-octahydrocyclodeca[b]furan-2,5-dione
CID 162867453
5,8-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 162945492
(3R,3aR,6S,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 22857116
(3aR,6S,7aR)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 11041108
(3S,3aR,6S,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 15923481
(3R,3aR,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 68910969
(2S,4R,5R)-4,5-dihydroxy-2-methylcyclohexan-1-one
CID 131160826
(3S,3aR,7S,8aR)-6-[(1R,3S)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 163193070
(3S,3aS,7R,9R,10Z,11aR)-7,9-dihydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
CID 6442708

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5Z,7S,10S,11aS)-7-hydroxy-3,6,10-trimethyl-3,3a,4,7,8,10,11,11a-octahydrocyclodeca[b]furan-2,9-dione?
The IUPAC name of (3S,3aS,5Z,7S,10S,11aS)-7-hydroxy-3,6,10-trimethyl-3,3a,4,7,8,10,11,11a-octahydrocyclodeca[b]furan-2,9-dione (CID 25178789) is (3S,3aS,5Z,7S,10S,11aS)-7-hydroxy-3,6,10-trimethyl-3,3a,4,7,8,10,11,11a-octahydrocyclodeca[b]furan-2,9-dione.
What is the SMILES notation for (3S,3aS,5Z,7S,10S,11aS)-7-hydroxy-3,6,10-trimethyl-3,3a,4,7,8,10,11,11a-octahydrocyclodeca[b]furan-2,9-dione?
The canonical SMILES for (3S,3aS,5Z,7S,10S,11aS)-7-hydroxy-3,6,10-trimethyl-3,3a,4,7,8,10,11,11a-octahydrocyclodeca[b]furan-2,9-dione is C/C1=C/C[C@@H]2[C@H](C[C@H](C)C(=O)C[C@@H]1O)OC(=O)[C@H]2C.
What is the InChIKey of (3S,3aS,5Z,7S,10S,11aS)-7-hydroxy-3,6,10-trimethyl-3,3a,4,7,8,10,11,11a-octahydrocyclodeca[b]furan-2,9-dione?
The InChIKey is WWFVXDDGYDVURM-DSOHXUBJSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-4-5-11-10(3)15(18)19-14(11)6-9(2)13(17)7-12(8)16/h4,9-12,14,16H,5-7H2,1-3H3/b8-4-/t9-,10-,11-,12-,14-/m0/s1.
What are the key properties of (3S,3aS,5Z,7S,10S,11aS)-7-hydroxy-3,6,10-trimethyl-3,3a,4,7,8,10,11,11a-octahydrocyclodeca[b]furan-2,9-dione?
(3S,3aS,5Z,7S,10S,11aS)-7-hydroxy-3,6,10-trimethyl-3,3a,4,7,8,10,11,11a-octahydrocyclodeca[b]furan-2,9-dione has a molecular weight of 266.34 g/mol, XLogP of 1.86, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5Z,7S,10S,11aS)-7-hydroxy-3,6,10-trimethyl-3,3a,4,7,8,10,11,11a-octahydrocyclodeca[b]furan-2,9-dione is sourced from PubChem (CID 25178789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).