(7R)-3,7-dimethyl-7-[(1R)-4-methylcyclohex-3-en-1-yl]-5,6-dihydro-2H-oxepine

C15H24O — CID 162996033

IUPAC(7R)-3,7-dimethyl-7-[(1R)-4-methylcyclohex-3-en-1-yl]-5,6-dihydro-2H-oxepine
SMILESCC1=CC[C@H]([C@@]2(C)CCC=C(C)CO2)CC1
InChIInChI=1S/C15H24O/c1-12-6-8-14(9-7-12)15(3)10-4-5-13(2)11-16-15/h5-6,14H,4,7-11H2,1-3H3/t14-,15+/m0/s1
InChIKeyMJLUPFUUUNVTOJ-LSDHHAIUSA-N
MW220.36 g/mol
LogP4.25
Rot. Bonds1

About (7R)-3,7-dimethyl-7-[(1R)-4-methylcyclohex-3-en-1-yl]-5,6-dihydro-2H-oxepine

(7R)-3,7-dimethyl-7-[(1R)-4-methylcyclohex-3-en-1-yl]-5,6-dihydro-2H-oxepine (PubChem CID 162996033) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (7R)-3,7-dimethyl-7-[(1R)-4-methylcyclohex-3-en-1-yl]-5,6-dihydro-2H-oxepine.

Molecular Properties

Compound Name(7R)-3,7-dimethyl-7-[(1R)-4-methylcyclohex-3-en-1-yl]-5,6-dihydro-2H-oxepine
PubChem CID162996033
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(7R)-3,7-dimethyl-7-[(1R)-4-methylcyclohex-3-en-1-yl]-5,6-dihydro-2H-oxepine
SMILESCC1=CC[C@H]([C@@]2(C)CCC=C(C)CO2)CC1
InChIInChI=1S/C15H24O/c1-12-6-8-14(9-7-12)15(3)10-4-5-13(2)11-16-15/h5-6,14H,4,7-11H2,1-3H3/t14-,15+/m0/s1
InChIKeyMJLUPFUUUNVTOJ-LSDHHAIUSA-N
XLogP4.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (7R)-3,7-dimethyl-7-[(1R)-4-methylcyclohex-3-en-1-yl]-5,6-dihydro-2H-oxepine with MolForge

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Launch Full Analysis

Related Compounds

Rose oxide
CID 27866
2,3,3a,4,5,7a-Hexahydro-3,6-dimethylbenzofuran
CID 586292
Rose oxide, cis-(-)-
CID 1712087
6-Oxabicyclo(3.2.1)oct-3-ene, 4,7,7-trimethyl-
CID 101153
Rose oxide, cis-(+)-
CID 6432154
Rose oxide, trans-(-)-
CID 7093102
2,6,9,10-Tetramethyl-1-oxaspiro(4.5)deca-3,6-diene
CID 116740
1-Oxaspiro[4.5]deca-3,6-diene, 2,7-dimethyl-10-(1-methylethyl)-
CID 20268659
2H-Pyran, 3,6-dihydro-4-methyl-2-[(2,2,3-trimethyl-3-cyclopenten-1-yl)methyl]-
CID 24990786
Bisabolene oxide
CID 56842615
Anethofuran
CID 126537
Methyl piperitol
CID 12284330

Frequently Asked Questions

What is the IUPAC name of (7R)-3,7-dimethyl-7-[(1R)-4-methylcyclohex-3-en-1-yl]-5,6-dihydro-2H-oxepine?
The IUPAC name of (7R)-3,7-dimethyl-7-[(1R)-4-methylcyclohex-3-en-1-yl]-5,6-dihydro-2H-oxepine (CID 162996033) is (7R)-3,7-dimethyl-7-[(1R)-4-methylcyclohex-3-en-1-yl]-5,6-dihydro-2H-oxepine.
What is the SMILES notation for (7R)-3,7-dimethyl-7-[(1R)-4-methylcyclohex-3-en-1-yl]-5,6-dihydro-2H-oxepine?
The canonical SMILES for (7R)-3,7-dimethyl-7-[(1R)-4-methylcyclohex-3-en-1-yl]-5,6-dihydro-2H-oxepine is CC1=CC[C@H]([C@@]2(C)CCC=C(C)CO2)CC1.
What is the InChIKey of (7R)-3,7-dimethyl-7-[(1R)-4-methylcyclohex-3-en-1-yl]-5,6-dihydro-2H-oxepine?
The InChIKey is MJLUPFUUUNVTOJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H24O/c1-12-6-8-14(9-7-12)15(3)10-4-5-13(2)11-16-15/h5-6,14H,4,7-11H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of (7R)-3,7-dimethyl-7-[(1R)-4-methylcyclohex-3-en-1-yl]-5,6-dihydro-2H-oxepine?
(7R)-3,7-dimethyl-7-[(1R)-4-methylcyclohex-3-en-1-yl]-5,6-dihydro-2H-oxepine has a molecular weight of 220.36 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3,7-dimethyl-7-[(1R)-4-methylcyclohex-3-en-1-yl]-5,6-dihydro-2H-oxepine is sourced from PubChem (CID 162996033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).