(3aR,4S,5R,6aS)-5-methyl-4-(3-methylidenedecyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C19H32O2 — CID 158287682

IUPAC(3aR,4S,5R,6aS)-5-methyl-4-(3-methylidenedecyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESC=C(CCCCCCC)CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C
InChIInChI=1S/C19H32O2/c1-4-5-6-7-8-9-14(2)10-11-16-15(3)12-18-17(16)13-19(20)21-18/h15-18H,2,4-13H2,1,3H3/t15-,16+,17-,18+/m1/s1
InChIKeyWNTBSRXXVBGVOW-XDNAFOTISA-N
MW292.46 g/mol
LogP5.27
Rot. Bonds9

About (3aR,4S,5R,6aS)-5-methyl-4-(3-methylidenedecyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4S,5R,6aS)-5-methyl-4-(3-methylidenedecyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 158287682) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is (3aR,4S,5R,6aS)-5-methyl-4-(3-methylidenedecyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4S,5R,6aS)-5-methyl-4-(3-methylidenedecyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID158287682
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name(3aR,4S,5R,6aS)-5-methyl-4-(3-methylidenedecyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESC=C(CCCCCCC)CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C
InChIInChI=1S/C19H32O2/c1-4-5-6-7-8-9-14(2)10-11-16-15(3)12-18-17(16)13-19(20)21-18/h15-18H,2,4-13H2,1,3H3/t15-,16+,17-,18+/m1/s1
InChIKeyWNTBSRXXVBGVOW-XDNAFOTISA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5R,6aS)-5-methyl-4-(3-methylidenedecyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4S,5R,6aS)-5-methyl-4-(3-methylidenedecyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 158287682) is (3aR,4S,5R,6aS)-5-methyl-4-(3-methylidenedecyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4S,5R,6aS)-5-methyl-4-(3-methylidenedecyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4S,5R,6aS)-5-methyl-4-(3-methylidenedecyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is C=C(CCCCCCC)CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C.
What is the InChIKey of (3aR,4S,5R,6aS)-5-methyl-4-(3-methylidenedecyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is WNTBSRXXVBGVOW-XDNAFOTISA-N. The full InChI is InChI=1S/C19H32O2/c1-4-5-6-7-8-9-14(2)10-11-16-15(3)12-18-17(16)13-19(20)21-18/h15-18H,2,4-13H2,1,3H3/t15-,16+,17-,18+/m1/s1.
What are the key properties of (3aR,4S,5R,6aS)-5-methyl-4-(3-methylidenedecyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4S,5R,6aS)-5-methyl-4-(3-methylidenedecyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 292.46 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,6aS)-5-methyl-4-(3-methylidenedecyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 158287682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).