(3aR,6S,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-2-one

C15H22O2 — CID 24893995

IUPAC(3aR,6S,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CCC[C@H](C)CC[C@H]12
InChIInChI=1S/C15H22O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h9-10,13-14H,3-8H2,1-2H3/b11-9+/t10-,13+,14+/m0/s1
InChIKeyDCNAVROPXHTJGM-DKWJYAAYSA-N
MW234.34 g/mol
LogP3.63
Rot. Bonds

About (3aR,6S,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-2-one

(3aR,6S,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-2-one (PubChem CID 24893995) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3aR,6S,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-2-one.

Molecular Properties

Compound Name(3aR,6S,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
PubChem CID24893995
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3aR,6S,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CCC[C@H](C)CC[C@H]12
InChIInChI=1S/C15H22O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h9-10,13-14H,3-8H2,1-2H3/b11-9+/t10-,13+,14+/m0/s1
InChIKeyDCNAVROPXHTJGM-DKWJYAAYSA-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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-2-one?
The IUPAC name of (3aR,6S,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-2-one (CID 24893995) is (3aR,6S,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-2-one.
What is the SMILES notation for (3aR,6S,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-2-one?
The canonical SMILES for (3aR,6S,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-2-one is C=C1C(=O)O[C@@H]2/C=C(\C)CCC[C@H](C)CC[C@H]12.
What is the InChIKey of (3aR,6S,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-2-one?
The InChIKey is DCNAVROPXHTJGM-DKWJYAAYSA-N. The full InChI is InChI=1S/C15H22O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h9-10,13-14H,3-8H2,1-2H3/b11-9+/t10-,13+,14+/m0/s1.
What are the key properties of (3aR,6S,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-2-one?
(3aR,6S,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[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,6S,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-2-one is sourced from PubChem (CID 24893995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).