(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

C18H28O — CID 124816609

IUPAC(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
SMILESCC1=CC[C@H]([C@@H]2OC[C@@H]3[C@@H](C)[C@@H]2C(C)=C[C@H]3C)CC1
InChIInChI=1S/C18H28O/c1-11-5-7-15(8-6-11)18-17-13(3)9-12(2)16(10-19-18)14(17)4/h5,9,12,14-18H,6-8,10H2,1-4H3/t12-,14-,15+,16+,17+,18+/m1/s1
InChIKeyVTXVEGAHFHYVAS-YYIHFRJGSA-N
MW260.42 g/mol
LogP4.60
Rot. Bonds1

About (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

(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 (PubChem CID 124816609) has the molecular formula C18H28O and a molecular weight of 260.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124816609
Molecular FormulaC18H28O
Molecular Weight260.42 g/mol
Exact Mass260.21
IUPAC Name(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
SMILESCC1=CC[C@H]([C@@H]2OC[C@@H]3[C@@H](C)[C@@H]2C(C)=C[C@H]3C)CC1
InChIInChI=1S/C18H28O/c1-11-5-7-15(8-6-11)18-17-13(3)9-12(2)16(10-19-18)14(17)4/h5,9,12,14-18H,6-8,10H2,1-4H3/t12-,14-,15+,16+,17+,18+/m1/s1
InChIKeyVTXVEGAHFHYVAS-YYIHFRJGSA-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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=CC[C@H]([C@@H]2OC[C@@H]3[C@@H](C)[C@@H]2C(C)=C[C@H]3C)CC1.
What is the InChIKey of (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?
The InChIKey is VTXVEGAHFHYVAS-YYIHFRJGSA-N. The full InChI is InChI=1S/C18H28O/c1-11-5-7-15(8-6-11)18-17-13(3)9-12(2)16(10-19-18)14(17)4/h5,9,12,14-18H,6-8,10H2,1-4H3/t12-,14-,15+,16+,17+,18+/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 124816609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).