(1R,4R,5S)-6,6-dimethyl-4-[(4S)-6-methylhept-2-yn-4-yl]oxy-3-oxabicyclo[3.1.0]hexan-2-one

C15H22O3 — CID 11010384

IUPAC(1R,4R,5S)-6,6-dimethyl-4-[(4S)-6-methylhept-2-yn-4-yl]oxy-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC#C[C@H](CC(C)C)O[C@@H]1OC(=O)[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C15H22O3/c1-6-7-10(8-9(2)3)17-14-12-11(13(16)18-14)15(12,4)5/h9-12,14H,8H2,1-5H3/t10-,11+,12-,14-/m1/s1
InChIKeyVPADVUWGQXBFNU-GFQSEFKGSA-N
MW250.34 g/mol
LogP2.60
Rot. Bonds4

About (1R,4R,5S)-6,6-dimethyl-4-[(4S)-6-methylhept-2-yn-4-yl]oxy-3-oxabicyclo[3.1.0]hexan-2-one

(1R,4R,5S)-6,6-dimethyl-4-[(4S)-6-methylhept-2-yn-4-yl]oxy-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 11010384) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1R,4R,5S)-6,6-dimethyl-4-[(4S)-6-methylhept-2-yn-4-yl]oxy-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,4R,5S)-6,6-dimethyl-4-[(4S)-6-methylhept-2-yn-4-yl]oxy-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID11010384
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1R,4R,5S)-6,6-dimethyl-4-[(4S)-6-methylhept-2-yn-4-yl]oxy-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC#C[C@H](CC(C)C)O[C@@H]1OC(=O)[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C15H22O3/c1-6-7-10(8-9(2)3)17-14-12-11(13(16)18-14)15(12,4)5/h9-12,14H,8H2,1-5H3/t10-,11+,12-,14-/m1/s1
InChIKeyVPADVUWGQXBFNU-GFQSEFKGSA-N
XLogP2.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-6,6-dimethyl-4-[(4S)-6-methylhept-2-yn-4-yl]oxy-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,4R,5S)-6,6-dimethyl-4-[(4S)-6-methylhept-2-yn-4-yl]oxy-3-oxabicyclo[3.1.0]hexan-2-one (CID 11010384) is (1R,4R,5S)-6,6-dimethyl-4-[(4S)-6-methylhept-2-yn-4-yl]oxy-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,4R,5S)-6,6-dimethyl-4-[(4S)-6-methylhept-2-yn-4-yl]oxy-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,4R,5S)-6,6-dimethyl-4-[(4S)-6-methylhept-2-yn-4-yl]oxy-3-oxabicyclo[3.1.0]hexan-2-one is CC#C[C@H](CC(C)C)O[C@@H]1OC(=O)[C@@H]2[C@H]1C2(C)C.
What is the InChIKey of (1R,4R,5S)-6,6-dimethyl-4-[(4S)-6-methylhept-2-yn-4-yl]oxy-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is VPADVUWGQXBFNU-GFQSEFKGSA-N. The full InChI is InChI=1S/C15H22O3/c1-6-7-10(8-9(2)3)17-14-12-11(13(16)18-14)15(12,4)5/h9-12,14H,8H2,1-5H3/t10-,11+,12-,14-/m1/s1.
What are the key properties of (1R,4R,5S)-6,6-dimethyl-4-[(4S)-6-methylhept-2-yn-4-yl]oxy-3-oxabicyclo[3.1.0]hexan-2-one?
(1R,4R,5S)-6,6-dimethyl-4-[(4S)-6-methylhept-2-yn-4-yl]oxy-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 250.34 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-6,6-dimethyl-4-[(4S)-6-methylhept-2-yn-4-yl]oxy-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 11010384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).