(3aR,6E,10E,11aR)-3a-hydroxy-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-2-one

C15H20O3 — CID 5471440

IUPAC(3aR,6E,10E,11aR)-3a-hydroxy-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)CC[C@@]12O
InChIInChI=1S/C15H20O3/c1-10-5-4-6-11(2)9-13-15(17,8-7-10)12(3)14(16)18-13/h5,9,13,17H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,15-/m1/s1
InChIKeyAZKRCCHLNBJNOK-HZAIZTQPSA-N
MW248.32 g/mol
LogP2.67
Rot. Bonds

About (3aR,6E,10E,11aR)-3a-hydroxy-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-2-one

(3aR,6E,10E,11aR)-3a-hydroxy-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-2-one (PubChem CID 5471440) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3aR,6E,10E,11aR)-3a-hydroxy-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-2-one.

Molecular Properties

Compound Name(3aR,6E,10E,11aR)-3a-hydroxy-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-2-one
PubChem CID5471440
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3aR,6E,10E,11aR)-3a-hydroxy-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)CC[C@@]12O
InChIInChI=1S/C15H20O3/c1-10-5-4-6-11(2)9-13-15(17,8-7-10)12(3)14(16)18-13/h5,9,13,17H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,15-/m1/s1
InChIKeyAZKRCCHLNBJNOK-HZAIZTQPSA-N
XLogP2.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,6E,10E,11aR)-3a-hydroxy-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-2-one?
The IUPAC name of (3aR,6E,10E,11aR)-3a-hydroxy-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-2-one (CID 5471440) is (3aR,6E,10E,11aR)-3a-hydroxy-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-2-one.
What is the SMILES notation for (3aR,6E,10E,11aR)-3a-hydroxy-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-2-one?
The canonical SMILES for (3aR,6E,10E,11aR)-3a-hydroxy-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-2-one is C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)CC[C@@]12O.
What is the InChIKey of (3aR,6E,10E,11aR)-3a-hydroxy-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-2-one?
The InChIKey is AZKRCCHLNBJNOK-HZAIZTQPSA-N. The full InChI is InChI=1S/C15H20O3/c1-10-5-4-6-11(2)9-13-15(17,8-7-10)12(3)14(16)18-13/h5,9,13,17H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,15-/m1/s1.
What are the key properties of (3aR,6E,10E,11aR)-3a-hydroxy-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-2-one?
(3aR,6E,10E,11aR)-3a-hydroxy-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-2-one has a molecular weight of 248.32 g/mol, XLogP of 2.67, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6E,10E,11aR)-3a-hydroxy-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-2-one is sourced from PubChem (CID 5471440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).