2-methoxy-4-[(1S,2S,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

C18H24O3 — CID 98095301

IUPAC2-methoxy-4-[(1S,2S,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
SMILESCOc1cc([C@H]2OC[C@H]3[C@@H](C)[C@H]2C(C)=C[C@@H]3C)ccc1O
InChIInChI=1S/C18H24O3/c1-10-7-11(2)17-12(3)14(10)9-21-18(17)13-5-6-15(19)16(8-13)20-4/h5-8,10,12,14,17-19H,9H2,1-4H3/t10-,12+,14+,17+,18+/m0/s1
InChIKeySOHWVJPJRLXISV-CEMKMUMLSA-N
MW288.39 g/mol
LogP3.94
Rot. Bonds2

About 2-methoxy-4-[(1S,2S,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

2-methoxy-4-[(1S,2S,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol (PubChem CID 98095301) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-methoxy-4-[(1S,2S,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[(1S,2S,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
PubChem CID98095301
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name2-methoxy-4-[(1S,2S,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
SMILESCOc1cc([C@H]2OC[C@H]3[C@@H](C)[C@H]2C(C)=C[C@@H]3C)ccc1O
InChIInChI=1S/C18H24O3/c1-10-7-11(2)17-12(3)14(10)9-21-18(17)13-5-6-15(19)16(8-13)20-4/h5-8,10,12,14,17-19H,9H2,1-4H3/t10-,12+,14+,17+,18+/m0/s1
InChIKeySOHWVJPJRLXISV-CEMKMUMLSA-N
XLogP3.94
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 929005
2-methoxy-4-[(1S,2S,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 6977961
4-[(1R,2S,5S,6S,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 124576392
4-[(1R,5R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 44891281
(1R,4S,5R,8S,9R)-4-(2-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene
CID 11880257
5-[(1R,2S,5R,6S,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-1,3-benzodioxole
CID 11873078
(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-ene
CID 40595801
5-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxybenzene-1,2-diol
CID 163028163
4-[(3S,3aR,6R,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
CID 14134109
4-[3-(4-hydroxy-3-methoxyphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-6-yl]-2-methoxyphenol
CID 162838904
4-[(3R,3aS,6R,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol
CID 70695728
(3S,3aS,6S,6aR)-3-(3,4-dihydroxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one
CID 162994857

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(1S,2S,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol?
The IUPAC name of 2-methoxy-4-[(1S,2S,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol (CID 98095301) is 2-methoxy-4-[(1S,2S,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol.
What is the SMILES notation for 2-methoxy-4-[(1S,2S,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol?
The canonical SMILES for 2-methoxy-4-[(1S,2S,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol is COc1cc([C@H]2OC[C@H]3[C@@H](C)[C@H]2C(C)=C[C@@H]3C)ccc1O.
What is the InChIKey of 2-methoxy-4-[(1S,2S,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol?
The InChIKey is SOHWVJPJRLXISV-CEMKMUMLSA-N. The full InChI is InChI=1S/C18H24O3/c1-10-7-11(2)17-12(3)14(10)9-21-18(17)13-5-6-15(19)16(8-13)20-4/h5-8,10,12,14,17-19H,9H2,1-4H3/t10-,12+,14+,17+,18+/m0/s1.
What are the key properties of 2-methoxy-4-[(1S,2S,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol?
2-methoxy-4-[(1S,2S,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol has a molecular weight of 288.39 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(1S,2S,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol is sourced from PubChem (CID 98095301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).