(1R,2S,5R)-2-[(1R)-3-methylcyclohex-3-en-1-yl]-8-methylidene-3-oxabicyclo[3.3.1]nonane

C16H24O — CID 7075820

IUPAC(1R,2S,5R)-2-[(1R)-3-methylcyclohex-3-en-1-yl]-8-methylidene-3-oxabicyclo[3.3.1]nonane
SMILESC=C1CC[C@H]2CO[C@@H]([C@@H]3CCC=C(C)C3)[C@@H]1C2
InChIInChI=1S/C16H24O/c1-11-4-3-5-14(8-11)16-15-9-13(10-17-16)7-6-12(15)2/h4,13-16H,2-3,5-10H2,1H3/t13-,14-,15-,16+/m1/s1
InChIKeyNLMXZKLHJBQARC-FPCVCCKLSA-N
MW232.37 g/mol
LogP4.10
Rot. Bonds1

About (1R,2S,5R)-2-[(1R)-3-methylcyclohex-3-en-1-yl]-8-methylidene-3-oxabicyclo[3.3.1]nonane

(1R,2S,5R)-2-[(1R)-3-methylcyclohex-3-en-1-yl]-8-methylidene-3-oxabicyclo[3.3.1]nonane (PubChem CID 7075820) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is (1R,2S,5R)-2-[(1R)-3-methylcyclohex-3-en-1-yl]-8-methylidene-3-oxabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1R,2S,5R)-2-[(1R)-3-methylcyclohex-3-en-1-yl]-8-methylidene-3-oxabicyclo[3.3.1]nonane
PubChem CID7075820
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name(1R,2S,5R)-2-[(1R)-3-methylcyclohex-3-en-1-yl]-8-methylidene-3-oxabicyclo[3.3.1]nonane
SMILESC=C1CC[C@H]2CO[C@@H]([C@@H]3CCC=C(C)C3)[C@@H]1C2
InChIInChI=1S/C16H24O/c1-11-4-3-5-14(8-11)16-15-9-13(10-17-16)7-6-12(15)2/h4,13-16H,2-3,5-10H2,1H3/t13-,14-,15-,16+/m1/s1
InChIKeyNLMXZKLHJBQARC-FPCVCCKLSA-N
XLogP4.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-2-[(1R)-3-methylcyclohex-3-en-1-yl]-8-methylidene-3-oxabicyclo[3.3.1]nonane?
The IUPAC name of (1R,2S,5R)-2-[(1R)-3-methylcyclohex-3-en-1-yl]-8-methylidene-3-oxabicyclo[3.3.1]nonane (CID 7075820) is (1R,2S,5R)-2-[(1R)-3-methylcyclohex-3-en-1-yl]-8-methylidene-3-oxabicyclo[3.3.1]nonane.
What is the SMILES notation for (1R,2S,5R)-2-[(1R)-3-methylcyclohex-3-en-1-yl]-8-methylidene-3-oxabicyclo[3.3.1]nonane?
The canonical SMILES for (1R,2S,5R)-2-[(1R)-3-methylcyclohex-3-en-1-yl]-8-methylidene-3-oxabicyclo[3.3.1]nonane is C=C1CC[C@H]2CO[C@@H]([C@@H]3CCC=C(C)C3)[C@@H]1C2.
What is the InChIKey of (1R,2S,5R)-2-[(1R)-3-methylcyclohex-3-en-1-yl]-8-methylidene-3-oxabicyclo[3.3.1]nonane?
The InChIKey is NLMXZKLHJBQARC-FPCVCCKLSA-N. The full InChI is InChI=1S/C16H24O/c1-11-4-3-5-14(8-11)16-15-9-13(10-17-16)7-6-12(15)2/h4,13-16H,2-3,5-10H2,1H3/t13-,14-,15-,16+/m1/s1.
What are the key properties of (1R,2S,5R)-2-[(1R)-3-methylcyclohex-3-en-1-yl]-8-methylidene-3-oxabicyclo[3.3.1]nonane?
(1R,2S,5R)-2-[(1R)-3-methylcyclohex-3-en-1-yl]-8-methylidene-3-oxabicyclo[3.3.1]nonane has a molecular weight of 232.37 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-2-[(1R)-3-methylcyclohex-3-en-1-yl]-8-methylidene-3-oxabicyclo[3.3.1]nonane is sourced from PubChem (CID 7075820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).