(1S,5R)-1-[2-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one

C18H22O3 — CID 142768883

IUPAC(1S,5R)-1-[2-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
SMILESCOC1(O)C=CC(C=C[C@]23C[C@H](C=CC2=O)C3(C)C)=CC1
InChIInChI=1S/C18H22O3/c1-16(2)14-4-5-15(19)17(16,12-14)9-6-13-7-10-18(20,21-3)11-8-13/h4-10,14,20H,11-12H2,1-3H3/t14-,17-,18?/m0/s1
InChIKeyWNWSVQSYGGHYGH-LNJPMGEZSA-N
MW286.37 g/mol
LogP2.94
Rot. Bonds3

About (1S,5R)-1-[2-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one

(1S,5R)-1-[2-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one (PubChem CID 142768883) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (1S,5R)-1-[2-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one.

Molecular Properties

Compound Name(1S,5R)-1-[2-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
PubChem CID142768883
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(1S,5R)-1-[2-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
SMILESCOC1(O)C=CC(C=C[C@]23C[C@H](C=CC2=O)C3(C)C)=CC1
InChIInChI=1S/C18H22O3/c1-16(2)14-4-5-15(19)17(16,12-14)9-6-13-7-10-18(20,21-3)11-8-13/h4-10,14,20H,11-12H2,1-3H3/t14-,17-,18?/m0/s1
InChIKeyWNWSVQSYGGHYGH-LNJPMGEZSA-N
XLogP2.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,5R)-1-[2-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1-[2-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one?
The IUPAC name of (1S,5R)-1-[2-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one (CID 142768883) is (1S,5R)-1-[2-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one.
What is the SMILES notation for (1S,5R)-1-[2-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one?
The canonical SMILES for (1S,5R)-1-[2-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one is COC1(O)C=CC(C=C[C@]23C[C@H](C=CC2=O)C3(C)C)=CC1.
What is the InChIKey of (1S,5R)-1-[2-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one?
The InChIKey is WNWSVQSYGGHYGH-LNJPMGEZSA-N. The full InChI is InChI=1S/C18H22O3/c1-16(2)14-4-5-15(19)17(16,12-14)9-6-13-7-10-18(20,21-3)11-8-13/h4-10,14,20H,11-12H2,1-3H3/t14-,17-,18?/m0/s1.
What are the key properties of (1S,5R)-1-[2-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one?
(1S,5R)-1-[2-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one has a molecular weight of 286.37 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1-[2-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one is sourced from PubChem (CID 142768883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).