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

C20H28O2 — CID 124776052

IUPAC[(1R,4S,5S,8S,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
SMILESCC1=C[C@H](C)[C@@]2(CO)CO[C@@H](CCc3ccccc3)[C@H]1[C@@H]2C
InChIInChI=1S/C20H28O2/c1-14-11-15(2)20(12-21)13-22-18(19(14)16(20)3)10-9-17-7-5-4-6-8-17/h4-8,11,15-16,18-19,21H,9-10,12-13H2,1-3H3/t15-,16-,18-,19+,20+/m0/s1
InChIKeyXWHWCKHMKQSYBV-FLFBIERCSA-N
MW300.44 g/mol
LogP3.85
Rot. Bonds4

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

[(1R,4S,5S,8S,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol (PubChem CID 124776052) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is [(1R,4S,5S,8S,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol.

Molecular Properties

Compound Name[(1R,4S,5S,8S,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
PubChem CID124776052
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name[(1R,4S,5S,8S,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
SMILESCC1=C[C@H](C)[C@@]2(CO)CO[C@@H](CCc3ccccc3)[C@H]1[C@@H]2C
InChIInChI=1S/C20H28O2/c1-14-11-15(2)20(12-21)13-22-18(19(14)16(20)3)10-9-17-7-5-4-6-8-17/h4-8,11,15-16,18-19,21H,9-10,12-13H2,1-3H3/t15-,16-,18-,19+,20+/m0/s1
InChIKeyXWHWCKHMKQSYBV-FLFBIERCSA-N
XLogP3.85
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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,4S,5S,8S,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
The IUPAC name of [(1R,4S,5S,8S,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol (CID 124776052) is [(1R,4S,5S,8S,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol.
What is the SMILES notation for [(1R,4S,5S,8S,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
The canonical SMILES for [(1R,4S,5S,8S,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol is CC1=C[C@H](C)[C@@]2(CO)CO[C@@H](CCc3ccccc3)[C@H]1[C@@H]2C.
What is the InChIKey of [(1R,4S,5S,8S,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
The InChIKey is XWHWCKHMKQSYBV-FLFBIERCSA-N. The full InChI is InChI=1S/C20H28O2/c1-14-11-15(2)20(12-21)13-22-18(19(14)16(20)3)10-9-17-7-5-4-6-8-17/h4-8,11,15-16,18-19,21H,9-10,12-13H2,1-3H3/t15-,16-,18-,19+,20+/m0/s1.
What are the key properties of [(1R,4S,5S,8S,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
[(1R,4S,5S,8S,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol has a molecular weight of 300.44 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5S,8S,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol is sourced from PubChem (CID 124776052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).