[(1S,4R,6S,9R)-12-(hydroxymethyl)-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl]methanol

C14H18O2 — CID 12573128

IUPAC[(1S,4R,6S,9R)-12-(hydroxymethyl)-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl]methanol
SMILESOCC1[C@H]2C=C[C@H]3C(CO)[C@H]4C=C[C@@H]1C4C23
InChIInChI=1S/C14H18O2/c15-5-11-7-1-2-8-12(6-16)10-4-3-9(11)14(10)13(7)8/h1-4,7-16H,5-6H2/t7-,8+,9+,10-,11?,12?,13?,14?
InChIKeyKKIBXPXHVBXFMN-SCTILFKYSA-N
MW218.30 g/mol
LogP1.07
Rot. Bonds2

About [(1S,4R,6S,9R)-12-(hydroxymethyl)-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl]methanol

[(1S,4R,6S,9R)-12-(hydroxymethyl)-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl]methanol (PubChem CID 12573128) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is [(1S,4R,6S,9R)-12-(hydroxymethyl)-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl]methanol.

Molecular Properties

Compound Name[(1S,4R,6S,9R)-12-(hydroxymethyl)-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl]methanol
PubChem CID12573128
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name[(1S,4R,6S,9R)-12-(hydroxymethyl)-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl]methanol
SMILESOCC1[C@H]2C=C[C@H]3C(CO)[C@H]4C=C[C@@H]1C4C23
InChIInChI=1S/C14H18O2/c15-5-11-7-1-2-8-12(6-16)10-4-3-9(11)14(10)13(7)8/h1-4,7-16H,5-6H2/t7-,8+,9+,10-,11?,12?,13?,14?
InChIKeyKKIBXPXHVBXFMN-SCTILFKYSA-N
XLogP1.07
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.07
H-Bond Donors ≤ 52
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 [(1S,4R,6S,9R)-12-(hydroxymethyl)-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl]methanol?
The IUPAC name of [(1S,4R,6S,9R)-12-(hydroxymethyl)-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl]methanol (CID 12573128) is [(1S,4R,6S,9R)-12-(hydroxymethyl)-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl]methanol.
What is the SMILES notation for [(1S,4R,6S,9R)-12-(hydroxymethyl)-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl]methanol?
The canonical SMILES for [(1S,4R,6S,9R)-12-(hydroxymethyl)-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl]methanol is OCC1[C@H]2C=C[C@H]3C(CO)[C@H]4C=C[C@@H]1C4C23.
What is the InChIKey of [(1S,4R,6S,9R)-12-(hydroxymethyl)-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl]methanol?
The InChIKey is KKIBXPXHVBXFMN-SCTILFKYSA-N. The full InChI is InChI=1S/C14H18O2/c15-5-11-7-1-2-8-12(6-16)10-4-3-9(11)14(10)13(7)8/h1-4,7-16H,5-6H2/t7-,8+,9+,10-,11?,12?,13?,14?.
What are the key properties of [(1S,4R,6S,9R)-12-(hydroxymethyl)-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl]methanol?
[(1S,4R,6S,9R)-12-(hydroxymethyl)-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl]methanol has a molecular weight of 218.30 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6S,9R)-12-(hydroxymethyl)-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl]methanol is sourced from PubChem (CID 12573128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).