[(9S,10S,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-4,5,8,9,11,11a-hexahydrocyclodeca[b]furan-10-yl] acetate

C17H24O5 — CID 163040427

IUPAC[(9S,10S,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-4,5,8,9,11,11a-hexahydrocyclodeca[b]furan-10-yl] acetate
SMILESCC(=O)O[C@@]1(C)C[C@H]2OC(=O)C(C)=C2CCC(C)=CC[C@@H]1O
InChIInChI=1S/C17H24O5/c1-10-5-7-13-11(2)16(20)21-14(13)9-17(4,22-12(3)18)15(19)8-6-10/h6,14-15,19H,5,7-9H2,1-4H3/t14-,15+,17+/m1/s1
InChIKeyOVGYDOMDHGXNRX-VYDXJSESSA-N
MW308.37 g/mol
LogP2.43
Rot. Bonds1

About [(9S,10S,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-4,5,8,9,11,11a-hexahydrocyclodeca[b]furan-10-yl] acetate

[(9S,10S,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-4,5,8,9,11,11a-hexahydrocyclodeca[b]furan-10-yl] acetate (PubChem CID 163040427) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is [(9S,10S,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-4,5,8,9,11,11a-hexahydrocyclodeca[b]furan-10-yl] acetate.

Molecular Properties

Compound Name[(9S,10S,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-4,5,8,9,11,11a-hexahydrocyclodeca[b]furan-10-yl] acetate
PubChem CID163040427
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name[(9S,10S,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-4,5,8,9,11,11a-hexahydrocyclodeca[b]furan-10-yl] acetate
SMILESCC(=O)O[C@@]1(C)C[C@H]2OC(=O)C(C)=C2CCC(C)=CC[C@@H]1O
InChIInChI=1S/C17H24O5/c1-10-5-7-13-11(2)16(20)21-14(13)9-17(4,22-12(3)18)15(19)8-6-10/h6,14-15,19H,5,7-9H2,1-4H3/t14-,15+,17+/m1/s1
InChIKeyOVGYDOMDHGXNRX-VYDXJSESSA-N
XLogP2.43
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(9S,10S,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-4,5,8,9,11,11a-hexahydrocyclodeca[b]furan-10-yl] acetate with MolForge

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Related Compounds

(9-hydroxy-3,6,10-trimethyl-2-oxo-4,5,8,9,11,11a-hexahydrocyclodeca[b]furan-10-yl) acetate
CID 163040426
[(3aS,5R,5aR,8aR)-1,5,8-trimethyl-2-oxo-3a,4,5a,6,8a,9-hexahydroazuleno[6,7-b]furan-5-yl] acetate
CID 10827360
(4aS,8R,8aS,9aS)-4a,8-dihydroxy-3,5,8a-trimethyl-7,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 162959301
[(4aS,8S,8aR,9aS)-3,5,8a-trimethyl-2-oxo-4,4a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-8-yl] acetate
CID 122367736
5-hydroxy-1,5,8-trimethyl-3a,4,5a,6,8a,9-hexahydroazuleno[6,5-b]furan-2-one
CID 85256299
(3aS,5R,5aR,8aR)-5-hydroxy-1,5,8-trimethyl-3a,4,5a,6,8a,9-hexahydroazuleno[6,5-b]furan-2-one
CID 10753082
(4aR,8R,8aR,9aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 51692910
(4aR,8S,8aR,9aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 51692908
(4aR,5R,6R,8aR,9aS)-6-hydroxy-3,5,8a-trimethyl-4,4a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 10911943
6-butan-2-yl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one
CID 146185914
(3,8a-dimethyl-2-oxo-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-5-yl)methyl acetate
CID 85291644
(4aR,8S,8aR,9aS)-8-hydroxy-3,8a-dimethyl-4a,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,5-dione
CID 71573616

Frequently Asked Questions

What is the IUPAC name of [(9S,10S,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-4,5,8,9,11,11a-hexahydrocyclodeca[b]furan-10-yl] acetate?
The IUPAC name of [(9S,10S,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-4,5,8,9,11,11a-hexahydrocyclodeca[b]furan-10-yl] acetate (CID 163040427) is [(9S,10S,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-4,5,8,9,11,11a-hexahydrocyclodeca[b]furan-10-yl] acetate.
What is the SMILES notation for [(9S,10S,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-4,5,8,9,11,11a-hexahydrocyclodeca[b]furan-10-yl] acetate?
The canonical SMILES for [(9S,10S,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-4,5,8,9,11,11a-hexahydrocyclodeca[b]furan-10-yl] acetate is CC(=O)O[C@@]1(C)C[C@H]2OC(=O)C(C)=C2CCC(C)=CC[C@@H]1O.
What is the InChIKey of [(9S,10S,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-4,5,8,9,11,11a-hexahydrocyclodeca[b]furan-10-yl] acetate?
The InChIKey is OVGYDOMDHGXNRX-VYDXJSESSA-N. The full InChI is InChI=1S/C17H24O5/c1-10-5-7-13-11(2)16(20)21-14(13)9-17(4,22-12(3)18)15(19)8-6-10/h6,14-15,19H,5,7-9H2,1-4H3/t14-,15+,17+/m1/s1.
What are the key properties of [(9S,10S,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-4,5,8,9,11,11a-hexahydrocyclodeca[b]furan-10-yl] acetate?
[(9S,10S,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-4,5,8,9,11,11a-hexahydrocyclodeca[b]furan-10-yl] acetate has a molecular weight of 308.37 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,10S,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-4,5,8,9,11,11a-hexahydrocyclodeca[b]furan-10-yl] acetate is sourced from PubChem (CID 163040427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).