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

C18H24O3 — CID 6542593

IUPAC4-[(1S,2R,5S,6R,9R)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
SMILESCC1=C[C@@H](C)[C@]2(CO)CO[C@@H](c3ccc(O)cc3)[C@H]1[C@H]2C
InChIInChI=1S/C18H24O3/c1-11-8-12(2)18(9-19)10-21-17(16(11)13(18)3)14-4-6-15(20)7-5-14/h4-8,12-13,16-17,19-20H,9-10H2,1-3H3/t12-,13-,16-,17+,18+/m1/s1
InChIKeyDTZWKYVREFMAJA-POOHYDRCSA-N
MW288.39 g/mol
LogP3.29
Rot. Bonds2

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

4-[(1S,2R,5S,6R,9R)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol (PubChem CID 6542593) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-[(1S,2R,5S,6R,9R)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol.

Molecular Properties

Compound Name4-[(1S,2R,5S,6R,9R)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
PubChem CID6542593
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name4-[(1S,2R,5S,6R,9R)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
SMILESCC1=C[C@@H](C)[C@]2(CO)CO[C@@H](c3ccc(O)cc3)[C@H]1[C@H]2C
InChIInChI=1S/C18H24O3/c1-11-8-12(2)18(9-19)10-21-17(16(11)13(18)3)14-4-6-15(20)7-5-14/h4-8,12-13,16-17,19-20H,9-10H2,1-3H3/t12-,13-,16-,17+,18+/m1/s1
InChIKeyDTZWKYVREFMAJA-POOHYDRCSA-N
XLogP3.29
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-[(1S,2R,5S,6R,9R)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol?
The IUPAC name of 4-[(1S,2R,5S,6R,9R)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol (CID 6542593) is 4-[(1S,2R,5S,6R,9R)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol.
What is the SMILES notation for 4-[(1S,2R,5S,6R,9R)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol?
The canonical SMILES for 4-[(1S,2R,5S,6R,9R)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol is CC1=C[C@@H](C)[C@]2(CO)CO[C@@H](c3ccc(O)cc3)[C@H]1[C@H]2C.
What is the InChIKey of 4-[(1S,2R,5S,6R,9R)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol?
The InChIKey is DTZWKYVREFMAJA-POOHYDRCSA-N. The full InChI is InChI=1S/C18H24O3/c1-11-8-12(2)18(9-19)10-21-17(16(11)13(18)3)14-4-6-15(20)7-5-14/h4-8,12-13,16-17,19-20H,9-10H2,1-3H3/t12-,13-,16-,17+,18+/m1/s1.
What are the key properties of 4-[(1S,2R,5S,6R,9R)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol?
4-[(1S,2R,5S,6R,9R)-5-(hydroxymethyl)-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 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R,5S,6R,9R)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol is sourced from PubChem (CID 6542593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).