(3S,3aR,6R,6aS)-3-[(1R)-1-hydroxy-4-methyl-3-methylidenepentyl]-3,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one

C16H26O3 — CID 53348937

IUPAC(3S,3aR,6R,6aS)-3-[(1R)-1-hydroxy-4-methyl-3-methylidenepentyl]-3,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one
SMILESC=C(C[C@@H](O)[C@@]1(C)OC(=O)[C@H]2[C@H](C)CC[C@H]21)C(C)C
InChIInChI=1S/C16H26O3/c1-9(2)11(4)8-13(17)16(5)12-7-6-10(3)14(12)15(18)19-16/h9-10,12-14,17H,4,6-8H2,1-3,5H3/t10-,12-,13-,14+,16+/m1/s1
InChIKeyKPKTYCRRWFUHNE-UYLCMAPUSA-N
MW266.38 g/mol
LogP2.93
Rot. Bonds4

About (3S,3aR,6R,6aS)-3-[(1R)-1-hydroxy-4-methyl-3-methylidenepentyl]-3,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one

(3S,3aR,6R,6aS)-3-[(1R)-1-hydroxy-4-methyl-3-methylidenepentyl]-3,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one (PubChem CID 53348937) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (3S,3aR,6R,6aS)-3-[(1R)-1-hydroxy-4-methyl-3-methylidenepentyl]-3,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one.

Molecular Properties

Compound Name(3S,3aR,6R,6aS)-3-[(1R)-1-hydroxy-4-methyl-3-methylidenepentyl]-3,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one
PubChem CID53348937
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(3S,3aR,6R,6aS)-3-[(1R)-1-hydroxy-4-methyl-3-methylidenepentyl]-3,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one
SMILESC=C(C[C@@H](O)[C@@]1(C)OC(=O)[C@H]2[C@H](C)CC[C@H]21)C(C)C
InChIInChI=1S/C16H26O3/c1-9(2)11(4)8-13(17)16(5)12-7-6-10(3)14(12)15(18)19-16/h9-10,12-14,17H,4,6-8H2,1-3,5H3/t10-,12-,13-,14+,16+/m1/s1
InChIKeyKPKTYCRRWFUHNE-UYLCMAPUSA-N
XLogP2.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3aR,6R,6aS)-3-[(1R)-1-hydroxy-4-methyl-3-methylidenepentyl]-3,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one with MolForge

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Related Compounds

(3R,3aS,6S,6aR)-3-[(1S)-1-hydroxy-4-methyl-3-methylidenepentyl]-3,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one
CID 44603745
(3aR,6aS)-3-(1-hydroxy-3-methylbut-3-enyl)-3,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one
CID 89981259
(3S,4R,5S)-4-ethenyl-5-[(1R)-1-hydroxypentyl]-3-methyloxolan-2-one
CID 10608598
(3S,4R,5S)-4-ethenyl-5-[(1S)-1-hydroxypentyl]-3-methyloxolan-2-one
CID 10703760
(3R,4R,5S)-4-ethenyl-5-[(1S)-1-hydroxypentyl]-3-methyloxolan-2-one
CID 10798594
ethyl (3R,3aR,6S,6aR)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate
CID 11011862
ethyl (3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate
CID 15253225
(4S,5S)-4-ethenyl-5-[(1S)-1-hydroxyundecyl]oxolan-2-one
CID 53355424
(4R,5S)-4-ethenyl-5-[(1S)-1-hydroxyundecyl]oxolan-2-one
CID 53356353
(3S,3aS,6aS,9R,9aR,9bS)-9a-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 102374953
(3S,3aS,6aR,9R,9aR,9bS)-9a-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 102374955
ethyl (3R,3aR,6R,6aR)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate
CID 102446525

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aS)-3-[(1R)-1-hydroxy-4-methyl-3-methylidenepentyl]-3,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one?
The IUPAC name of (3S,3aR,6R,6aS)-3-[(1R)-1-hydroxy-4-methyl-3-methylidenepentyl]-3,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one (CID 53348937) is (3S,3aR,6R,6aS)-3-[(1R)-1-hydroxy-4-methyl-3-methylidenepentyl]-3,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one.
What is the SMILES notation for (3S,3aR,6R,6aS)-3-[(1R)-1-hydroxy-4-methyl-3-methylidenepentyl]-3,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one?
The canonical SMILES for (3S,3aR,6R,6aS)-3-[(1R)-1-hydroxy-4-methyl-3-methylidenepentyl]-3,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one is C=C(C[C@@H](O)[C@@]1(C)OC(=O)[C@H]2[C@H](C)CC[C@H]21)C(C)C.
What is the InChIKey of (3S,3aR,6R,6aS)-3-[(1R)-1-hydroxy-4-methyl-3-methylidenepentyl]-3,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one?
The InChIKey is KPKTYCRRWFUHNE-UYLCMAPUSA-N. The full InChI is InChI=1S/C16H26O3/c1-9(2)11(4)8-13(17)16(5)12-7-6-10(3)14(12)15(18)19-16/h9-10,12-14,17H,4,6-8H2,1-3,5H3/t10-,12-,13-,14+,16+/m1/s1.
What are the key properties of (3S,3aR,6R,6aS)-3-[(1R)-1-hydroxy-4-methyl-3-methylidenepentyl]-3,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one?
(3S,3aR,6R,6aS)-3-[(1R)-1-hydroxy-4-methyl-3-methylidenepentyl]-3,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one has a molecular weight of 266.38 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aS)-3-[(1R)-1-hydroxy-4-methyl-3-methylidenepentyl]-3,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one is sourced from PubChem (CID 53348937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).