(3aR,6Z,10aS)-3,3,6-trimethyl-10-methylidene-3a,4,5,8,9,10a-hexahydrocyclonona[b]furan-2-one

C15H22O2 — CID 162932485

IUPAC(3aR,6Z,10aS)-3,3,6-trimethyl-10-methylidene-3a,4,5,8,9,10a-hexahydrocyclonona[b]furan-2-one
SMILESC=C1CC/C=C(/C)CC[C@H]2[C@@H]1OC(=O)C2(C)C
InChIInChI=1S/C15H22O2/c1-10-6-5-7-11(2)13-12(9-8-10)15(3,4)14(16)17-13/h6,12-13H,2,5,7-9H2,1,3-4H3/b10-6-/t12-,13+/m0/s1
InChIKeyBNBYFIXJHNFSPY-VUYFNKJKSA-N
MW234.34 g/mol
LogP3.63
Rot. Bonds

About (3aR,6Z,10aS)-3,3,6-trimethyl-10-methylidene-3a,4,5,8,9,10a-hexahydrocyclonona[b]furan-2-one

(3aR,6Z,10aS)-3,3,6-trimethyl-10-methylidene-3a,4,5,8,9,10a-hexahydrocyclonona[b]furan-2-one (PubChem CID 162932485) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3aR,6Z,10aS)-3,3,6-trimethyl-10-methylidene-3a,4,5,8,9,10a-hexahydrocyclonona[b]furan-2-one.

Molecular Properties

Compound Name(3aR,6Z,10aS)-3,3,6-trimethyl-10-methylidene-3a,4,5,8,9,10a-hexahydrocyclonona[b]furan-2-one
PubChem CID162932485
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3aR,6Z,10aS)-3,3,6-trimethyl-10-methylidene-3a,4,5,8,9,10a-hexahydrocyclonona[b]furan-2-one
SMILESC=C1CC/C=C(/C)CC[C@H]2[C@@H]1OC(=O)C2(C)C
InChIInChI=1S/C15H22O2/c1-10-6-5-7-11(2)13-12(9-8-10)15(3,4)14(16)17-13/h6,12-13H,2,5,7-9H2,1,3-4H3/b10-6-/t12-,13+/m0/s1
InChIKeyBNBYFIXJHNFSPY-VUYFNKJKSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6Z,10aS)-3,3,6-trimethyl-10-methylidene-3a,4,5,8,9,10a-hexahydrocyclonona[b]furan-2-one?
The IUPAC name of (3aR,6Z,10aS)-3,3,6-trimethyl-10-methylidene-3a,4,5,8,9,10a-hexahydrocyclonona[b]furan-2-one (CID 162932485) is (3aR,6Z,10aS)-3,3,6-trimethyl-10-methylidene-3a,4,5,8,9,10a-hexahydrocyclonona[b]furan-2-one.
What is the SMILES notation for (3aR,6Z,10aS)-3,3,6-trimethyl-10-methylidene-3a,4,5,8,9,10a-hexahydrocyclonona[b]furan-2-one?
The canonical SMILES for (3aR,6Z,10aS)-3,3,6-trimethyl-10-methylidene-3a,4,5,8,9,10a-hexahydrocyclonona[b]furan-2-one is C=C1CC/C=C(/C)CC[C@H]2[C@@H]1OC(=O)C2(C)C.
What is the InChIKey of (3aR,6Z,10aS)-3,3,6-trimethyl-10-methylidene-3a,4,5,8,9,10a-hexahydrocyclonona[b]furan-2-one?
The InChIKey is BNBYFIXJHNFSPY-VUYFNKJKSA-N. The full InChI is InChI=1S/C15H22O2/c1-10-6-5-7-11(2)13-12(9-8-10)15(3,4)14(16)17-13/h6,12-13H,2,5,7-9H2,1,3-4H3/b10-6-/t12-,13+/m0/s1.
What are the key properties of (3aR,6Z,10aS)-3,3,6-trimethyl-10-methylidene-3a,4,5,8,9,10a-hexahydrocyclonona[b]furan-2-one?
(3aR,6Z,10aS)-3,3,6-trimethyl-10-methylidene-3a,4,5,8,9,10a-hexahydrocyclonona[b]furan-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6Z,10aS)-3,3,6-trimethyl-10-methylidene-3a,4,5,8,9,10a-hexahydrocyclonona[b]furan-2-one is sourced from PubChem (CID 162932485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).