(3aS,6E,10E,11aR)-6-(chloromethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one

C15H19ClO2 — CID 10754273

IUPAC(3aS,6E,10E,11aR)-6-(chloromethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/CCl)CC[C@@H]12
InChIInChI=1S/C15H19ClO2/c1-10-4-3-5-12(9-16)6-7-13-11(2)15(17)18-14(13)8-10/h5,8,13-14H,2-4,6-7,9H2,1H3/b10-8+,12-5+/t13-,14+/m0/s1
InChIKeyGEGJZVYINFLKIZ-HEZJRNALSA-N
MW266.77 g/mol
LogP3.77
Rot. Bonds1

About (3aS,6E,10E,11aR)-6-(chloromethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one

(3aS,6E,10E,11aR)-6-(chloromethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one (PubChem CID 10754273) has the molecular formula C15H19ClO2 and a molecular weight of 266.77 g/mol. Its IUPAC name is (3aS,6E,10E,11aR)-6-(chloromethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one.

Molecular Properties

Compound Name(3aS,6E,10E,11aR)-6-(chloromethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
PubChem CID10754273
Molecular FormulaC15H19ClO2
Molecular Weight266.77 g/mol
Exact Mass266.11
IUPAC Name(3aS,6E,10E,11aR)-6-(chloromethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/CCl)CC[C@@H]12
InChIInChI=1S/C15H19ClO2/c1-10-4-3-5-12(9-16)6-7-13-11(2)15(17)18-14(13)8-10/h5,8,13-14H,2-4,6-7,9H2,1H3/b10-8+,12-5+/t13-,14+/m0/s1
InChIKeyGEGJZVYINFLKIZ-HEZJRNALSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 (3aS,6E,10E,11aR)-6-(chloromethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
The IUPAC name of (3aS,6E,10E,11aR)-6-(chloromethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one (CID 10754273) is (3aS,6E,10E,11aR)-6-(chloromethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one.
What is the SMILES notation for (3aS,6E,10E,11aR)-6-(chloromethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
The canonical SMILES for (3aS,6E,10E,11aR)-6-(chloromethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one is C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/CCl)CC[C@@H]12.
What is the InChIKey of (3aS,6E,10E,11aR)-6-(chloromethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
The InChIKey is GEGJZVYINFLKIZ-HEZJRNALSA-N. The full InChI is InChI=1S/C15H19ClO2/c1-10-4-3-5-12(9-16)6-7-13-11(2)15(17)18-14(13)8-10/h5,8,13-14H,2-4,6-7,9H2,1H3/b10-8+,12-5+/t13-,14+/m0/s1.
What are the key properties of (3aS,6E,10E,11aR)-6-(chloromethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
(3aS,6E,10E,11aR)-6-(chloromethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one has a molecular weight of 266.77 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6E,10E,11aR)-6-(chloromethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one is sourced from PubChem (CID 10754273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).