(1R,4S,5S,8R)-4-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,8-dimethyl-3-oxabicyclo[3.3.1]non-6-ene

C18H28O — CID 6569093

IUPAC(1R,4S,5S,8R)-4-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,8-dimethyl-3-oxabicyclo[3.3.1]non-6-ene
SMILESCC1=CC[C@H]([C@@H]2OC[C@@H]3C[C@H]2C(C)=C[C@H]3C)[C@@H](C)C1
InChIInChI=1S/C18H28O/c1-11-5-6-16(13(3)7-11)18-17-9-15(10-19-18)12(2)8-14(17)4/h5,8,12-13,15-18H,6-7,9-10H2,1-4H3/t12-,13+,15+,16+,17+,18+/m1/s1
InChIKeyWBKMHGSGQSVCJQ-YPSWSQRGSA-N
MW260.42 g/mol
LogP4.60
Rot. Bonds1

About (1R,4S,5S,8R)-4-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,8-dimethyl-3-oxabicyclo[3.3.1]non-6-ene

(1R,4S,5S,8R)-4-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,8-dimethyl-3-oxabicyclo[3.3.1]non-6-ene (PubChem CID 6569093) has the molecular formula C18H28O and a molecular weight of 260.42 g/mol. Its IUPAC name is (1R,4S,5S,8R)-4-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,8-dimethyl-3-oxabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name(1R,4S,5S,8R)-4-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,8-dimethyl-3-oxabicyclo[3.3.1]non-6-ene
PubChem CID6569093
Molecular FormulaC18H28O
Molecular Weight260.42 g/mol
Exact Mass260.21
IUPAC Name(1R,4S,5S,8R)-4-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,8-dimethyl-3-oxabicyclo[3.3.1]non-6-ene
SMILESCC1=CC[C@H]([C@@H]2OC[C@@H]3C[C@H]2C(C)=C[C@H]3C)[C@@H](C)C1
InChIInChI=1S/C18H28O/c1-11-5-6-16(13(3)7-11)18-17-9-15(10-19-18)12(2)8-14(17)4/h5,8,12-13,15-18H,6-7,9-10H2,1-4H3/t12-,13+,15+,16+,17+,18+/m1/s1
InChIKeyWBKMHGSGQSVCJQ-YPSWSQRGSA-N
XLogP4.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,4S,5S,8R)-4-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,8-dimethyl-3-oxabicyclo[3.3.1]non-6-ene with MolForge

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Related Compounds

2-[(1R,6R)-4,6-dimethylcyclohex-3-en-1-yl]-1,3-dioxolane
CID 764100
(1R,4R,5S,8R)-6,8-dimethyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-ene
CID 21174106
(1S,4S,5R,8R,9R)-6,8,9-trimethyl-4-[(1R)-4-methylcyclohex-3-en-1-yl]-3-oxabicyclo[3.3.1]non-6-ene
CID 124816609
2-[(1R,2R,5R,6R)-6,8-dimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 7387669
5-methyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol
CID 142144963
(4R,5R)-1,4,5-trimethylcyclohexene
CID 13226239
(2S,7R,8S)-4-methyltricyclo[6.2.1.02,7]undec-4-ene
CID 90896353
1-[(1R,6R)-4,6-dimethylcyclohex-3-en-1-yl]-4-methylbenzene
CID 167554926
(1R,2S,7S,9R)-5-methyl-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-en-8-one
CID 50897678
carbonic acid;1,4,5-trimethylcyclohexene
CID 70461884
5-butyl-9-(4,6-dimethylcyclohex-3-en-1-yl)tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene
CID 58674185
2-[(5S)-5,8-dimethyl-2,3,4,5,5a,6,9,9a-octahydro-1-benzoxepin-2-yl]propanal
CID 91747473

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,8R)-4-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,8-dimethyl-3-oxabicyclo[3.3.1]non-6-ene?
The IUPAC name of (1R,4S,5S,8R)-4-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,8-dimethyl-3-oxabicyclo[3.3.1]non-6-ene (CID 6569093) is (1R,4S,5S,8R)-4-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,8-dimethyl-3-oxabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for (1R,4S,5S,8R)-4-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,8-dimethyl-3-oxabicyclo[3.3.1]non-6-ene?
The canonical SMILES for (1R,4S,5S,8R)-4-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,8-dimethyl-3-oxabicyclo[3.3.1]non-6-ene is CC1=CC[C@H]([C@@H]2OC[C@@H]3C[C@H]2C(C)=C[C@H]3C)[C@@H](C)C1.
What is the InChIKey of (1R,4S,5S,8R)-4-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,8-dimethyl-3-oxabicyclo[3.3.1]non-6-ene?
The InChIKey is WBKMHGSGQSVCJQ-YPSWSQRGSA-N. The full InChI is InChI=1S/C18H28O/c1-11-5-6-16(13(3)7-11)18-17-9-15(10-19-18)12(2)8-14(17)4/h5,8,12-13,15-18H,6-7,9-10H2,1-4H3/t12-,13+,15+,16+,17+,18+/m1/s1.
What are the key properties of (1R,4S,5S,8R)-4-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,8-dimethyl-3-oxabicyclo[3.3.1]non-6-ene?
(1R,4S,5S,8R)-4-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,8-dimethyl-3-oxabicyclo[3.3.1]non-6-ene has a molecular weight of 260.42 g/mol, XLogP of 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,8R)-4-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,8-dimethyl-3-oxabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 6569093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).