(5R)-2-methylidene-5-propan-2-ylcyclohexan-1-ol;(4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane

C20H36O2 — CID 157385514

IUPAC(5R)-2-methylidene-5-propan-2-ylcyclohexan-1-ol;(4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane
SMILESC=C1CC[C@@H](C(C)C)CC1O.CC(C)[C@@H]1CCC2(C)OC2C1
InChIInChI=1S/2C10H18O/c1-7(2)8-4-5-10(3)9(6-8)11-10;1-7(2)9-5-4-8(3)10(11)6-9/h7-9H,4-6H2,1-3H3;7,9-11H,3-6H2,1-2H3/t8-,9?,10?;9-,10?/m11/s1
InChIKeyBLJPKXCRPBLVMP-HDBPMEQMSA-N
MW308.51 g/mol
LogP4.96
Rot. Bonds2

About (5R)-2-methylidene-5-propan-2-ylcyclohexan-1-ol;(4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane

(5R)-2-methylidene-5-propan-2-ylcyclohexan-1-ol;(4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane (PubChem CID 157385514) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is (5R)-2-methylidene-5-propan-2-ylcyclohexan-1-ol;(4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(5R)-2-methylidene-5-propan-2-ylcyclohexan-1-ol;(4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane
PubChem CID157385514
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name(5R)-2-methylidene-5-propan-2-ylcyclohexan-1-ol;(4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane
SMILESC=C1CC[C@@H](C(C)C)CC1O.CC(C)[C@@H]1CCC2(C)OC2C1
InChIInChI=1S/2C10H18O/c1-7(2)8-4-5-10(3)9(6-8)11-10;1-7(2)9-5-4-8(3)10(11)6-9/h7-9H,4-6H2,1-3H3;7,9-11H,3-6H2,1-2H3/t8-,9?,10?;9-,10?/m11/s1
InChIKeyBLJPKXCRPBLVMP-HDBPMEQMSA-N
XLogP4.96
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-methylidene-5-propan-2-ylcyclohexan-1-ol;(4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of (5R)-2-methylidene-5-propan-2-ylcyclohexan-1-ol;(4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane (CID 157385514) is (5R)-2-methylidene-5-propan-2-ylcyclohexan-1-ol;(4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for (5R)-2-methylidene-5-propan-2-ylcyclohexan-1-ol;(4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for (5R)-2-methylidene-5-propan-2-ylcyclohexan-1-ol;(4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane is C=C1CC[C@@H](C(C)C)CC1O.CC(C)[C@@H]1CCC2(C)OC2C1.
What is the InChIKey of (5R)-2-methylidene-5-propan-2-ylcyclohexan-1-ol;(4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is BLJPKXCRPBLVMP-HDBPMEQMSA-N. The full InChI is InChI=1S/2C10H18O/c1-7(2)8-4-5-10(3)9(6-8)11-10;1-7(2)9-5-4-8(3)10(11)6-9/h7-9H,4-6H2,1-3H3;7,9-11H,3-6H2,1-2H3/t8-,9?,10?;9-,10?/m11/s1.
What are the key properties of (5R)-2-methylidene-5-propan-2-ylcyclohexan-1-ol;(4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane?
(5R)-2-methylidene-5-propan-2-ylcyclohexan-1-ol;(4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 308.51 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-methylidene-5-propan-2-ylcyclohexan-1-ol;(4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 157385514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).