(3aR,6Z,10R,11aR)-6,10-dimethyl-3-methylidene-4,5,8,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,9-dione

C15H20O3 — CID 6546104

IUPAC(3aR,6Z,10R,11aR)-6,10-dimethyl-3-methylidene-4,5,8,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,9-dione
SMILESC=C1C(=O)O[C@@H]2C[C@@H](C)C(=O)C/C=C(/C)CC[C@H]12
InChIInChI=1S/C15H20O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,10,12,14H,3-4,6-8H2,1-2H3/b9-5-/t10-,12-,14-/m1/s1
InChIKeyWBBCIKNHTYTDRA-OKFZPBKJSA-N
MW248.32 g/mol
LogP2.81
Rot. Bonds

About (3aR,6Z,10R,11aR)-6,10-dimethyl-3-methylidene-4,5,8,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,9-dione

(3aR,6Z,10R,11aR)-6,10-dimethyl-3-methylidene-4,5,8,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,9-dione (PubChem CID 6546104) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3aR,6Z,10R,11aR)-6,10-dimethyl-3-methylidene-4,5,8,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,9-dione.

Molecular Properties

Compound Name(3aR,6Z,10R,11aR)-6,10-dimethyl-3-methylidene-4,5,8,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,9-dione
PubChem CID6546104
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3aR,6Z,10R,11aR)-6,10-dimethyl-3-methylidene-4,5,8,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,9-dione
SMILESC=C1C(=O)O[C@@H]2C[C@@H](C)C(=O)C/C=C(/C)CC[C@H]12
InChIInChI=1S/C15H20O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,10,12,14H,3-4,6-8H2,1-2H3/b9-5-/t10-,12-,14-/m1/s1
InChIKeyWBBCIKNHTYTDRA-OKFZPBKJSA-N
XLogP2.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3aR,6Z,10R,11aR)-6,10-dimethyl-3-methylidene-4,5,8,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6Z,10R,11aR)-6,10-dimethyl-3-methylidene-4,5,8,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,9-dione?
The IUPAC name of (3aR,6Z,10R,11aR)-6,10-dimethyl-3-methylidene-4,5,8,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,9-dione (CID 6546104) is (3aR,6Z,10R,11aR)-6,10-dimethyl-3-methylidene-4,5,8,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,9-dione.
What is the SMILES notation for (3aR,6Z,10R,11aR)-6,10-dimethyl-3-methylidene-4,5,8,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,9-dione?
The canonical SMILES for (3aR,6Z,10R,11aR)-6,10-dimethyl-3-methylidene-4,5,8,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,9-dione is C=C1C(=O)O[C@@H]2C[C@@H](C)C(=O)C/C=C(/C)CC[C@H]12.
What is the InChIKey of (3aR,6Z,10R,11aR)-6,10-dimethyl-3-methylidene-4,5,8,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,9-dione?
The InChIKey is WBBCIKNHTYTDRA-OKFZPBKJSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,10,12,14H,3-4,6-8H2,1-2H3/b9-5-/t10-,12-,14-/m1/s1.
What are the key properties of (3aR,6Z,10R,11aR)-6,10-dimethyl-3-methylidene-4,5,8,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,9-dione?
(3aR,6Z,10R,11aR)-6,10-dimethyl-3-methylidene-4,5,8,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,9-dione has a molecular weight of 248.32 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6Z,10R,11aR)-6,10-dimethyl-3-methylidene-4,5,8,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,9-dione is sourced from PubChem (CID 6546104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).