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

C15H24O2 — CID 738474

IUPAC[(1R,4S,5R,8R,9S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
SMILESC/C=C/[C@@H]1OC[C@]2(CO)[C@H](C)C=C(C)[C@H]1[C@@H]2C
InChIInChI=1S/C15H24O2/c1-5-6-13-14-10(2)7-11(3)15(8-16,9-17-13)12(14)4/h5-7,11-14,16H,8-9H2,1-4H3/b6-5+/t11-,12+,13+,14+,15-/m1/s1
InChIKeyRQCLRCULEFIVSO-SBWNBBGHSA-N
MW236.35 g/mol
LogP2.79
Rot. Bonds2

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

[(1R,4S,5R,8R,9S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol (PubChem CID 738474) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is [(1R,4S,5R,8R,9S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol.

Molecular Properties

Compound Name[(1R,4S,5R,8R,9S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
PubChem CID738474
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name[(1R,4S,5R,8R,9S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
SMILESC/C=C/[C@@H]1OC[C@]2(CO)[C@H](C)C=C(C)[C@H]1[C@@H]2C
InChIInChI=1S/C15H24O2/c1-5-6-13-14-10(2)7-11(3)15(8-16,9-17-13)12(14)4/h5-7,11-14,16H,8-9H2,1-4H3/b6-5+/t11-,12+,13+,14+,15-/m1/s1
InChIKeyRQCLRCULEFIVSO-SBWNBBGHSA-N
XLogP2.79
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1R,4S,5R,8R,9S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5R,8R,9S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
The IUPAC name of [(1R,4S,5R,8R,9S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol (CID 738474) is [(1R,4S,5R,8R,9S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol.
What is the SMILES notation for [(1R,4S,5R,8R,9S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
The canonical SMILES for [(1R,4S,5R,8R,9S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol is C/C=C/[C@@H]1OC[C@]2(CO)[C@H](C)C=C(C)[C@H]1[C@@H]2C.
What is the InChIKey of [(1R,4S,5R,8R,9S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
The InChIKey is RQCLRCULEFIVSO-SBWNBBGHSA-N. The full InChI is InChI=1S/C15H24O2/c1-5-6-13-14-10(2)7-11(3)15(8-16,9-17-13)12(14)4/h5-7,11-14,16H,8-9H2,1-4H3/b6-5+/t11-,12+,13+,14+,15-/m1/s1.
What are the key properties of [(1R,4S,5R,8R,9S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
[(1R,4S,5R,8R,9S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol has a molecular weight of 236.35 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5R,8R,9S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol is sourced from PubChem (CID 738474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).