[(1S,2R,5R,6S,7S,8R)-8-(hydroxymethyl)-7-tricyclo[4.2.2.02,5]deca-3,9-dienyl]methanol

C12H16O2 — CID 98503945

IUPAC[(1S,2R,5R,6S,7S,8R)-8-(hydroxymethyl)-7-tricyclo[4.2.2.02,5]deca-3,9-dienyl]methanol
SMILESOC[C@@H]1[C@H]2C=C[C@@H]([C@@H]3C=C[C@H]32)[C@@H]1CO
InChIInChI=1S/C12H16O2/c13-5-11-9-3-4-10(12(11)6-14)8-2-1-7(8)9/h1-4,7-14H,5-6H2/t7-,8-,9+,10+,11-,12+/m1/s1
InChIKeyBBCVWBYIGLSLER-IXJGYNTHSA-N
MW192.26 g/mol
LogP0.82
Rot. Bonds2

About [(1S,2R,5R,6S,7S,8R)-8-(hydroxymethyl)-7-tricyclo[4.2.2.02,5]deca-3,9-dienyl]methanol

[(1S,2R,5R,6S,7S,8R)-8-(hydroxymethyl)-7-tricyclo[4.2.2.02,5]deca-3,9-dienyl]methanol (PubChem CID 98503945) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is [(1S,2R,5R,6S,7S,8R)-8-(hydroxymethyl)-7-tricyclo[4.2.2.02,5]deca-3,9-dienyl]methanol.

Molecular Properties

Compound Name[(1S,2R,5R,6S,7S,8R)-8-(hydroxymethyl)-7-tricyclo[4.2.2.02,5]deca-3,9-dienyl]methanol
PubChem CID98503945
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name[(1S,2R,5R,6S,7S,8R)-8-(hydroxymethyl)-7-tricyclo[4.2.2.02,5]deca-3,9-dienyl]methanol
SMILESOC[C@@H]1[C@H]2C=C[C@@H]([C@@H]3C=C[C@H]32)[C@@H]1CO
InChIInChI=1S/C12H16O2/c13-5-11-9-3-4-10(12(11)6-14)8-2-1-7(8)9/h1-4,7-14H,5-6H2/t7-,8-,9+,10+,11-,12+/m1/s1
InChIKeyBBCVWBYIGLSLER-IXJGYNTHSA-N
XLogP0.82
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1S,4R,6S,9R)-12-(hydroxymethyl)-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl]methanol
CID 12573128
[(1S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol
CID 23555960
9,10-bis(methoxymethyl)tricyclo[4.2.2.02,5]deca-3,7-diene
CID 101038950
2-[10-(carboxylatomethyl)-9-tricyclo[4.2.1.12,5]deca-3,7-dienyl]acetate
CID 22214674
[9-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]dec-3-enyl]methanol
CID 15508536
[(1R,2S)-2-(hydroxymethyl)-3-methylidenecyclopropyl]methanol
CID 52920879
(1S,2S,3S,5R,6S,7R)-8-(hydroxymethyl)cyclooctane-1,2,3,4,5,6,7-heptol
CID 25258192
(1S,2R,3R,4S,5R,6S)-5,6-bis(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 25167508
8-bicyclo[3.2.1]octanylmethanol
CID 115011380
2-bicyclo[1.1.0]butanylmethanol
CID 73001174
5,6,7,8-tetrakis(chloromethyl)bicyclo[2.2.2]oct-2-ene
CID 12580819
(6-fluorocyclohexa-2,4-dien-1-yl)methanol
CID 123160628

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6S,7S,8R)-8-(hydroxymethyl)-7-tricyclo[4.2.2.02,5]deca-3,9-dienyl]methanol?
The IUPAC name of [(1S,2R,5R,6S,7S,8R)-8-(hydroxymethyl)-7-tricyclo[4.2.2.02,5]deca-3,9-dienyl]methanol (CID 98503945) is [(1S,2R,5R,6S,7S,8R)-8-(hydroxymethyl)-7-tricyclo[4.2.2.02,5]deca-3,9-dienyl]methanol.
What is the SMILES notation for [(1S,2R,5R,6S,7S,8R)-8-(hydroxymethyl)-7-tricyclo[4.2.2.02,5]deca-3,9-dienyl]methanol?
The canonical SMILES for [(1S,2R,5R,6S,7S,8R)-8-(hydroxymethyl)-7-tricyclo[4.2.2.02,5]deca-3,9-dienyl]methanol is OC[C@@H]1[C@H]2C=C[C@@H]([C@@H]3C=C[C@H]32)[C@@H]1CO.
What is the InChIKey of [(1S,2R,5R,6S,7S,8R)-8-(hydroxymethyl)-7-tricyclo[4.2.2.02,5]deca-3,9-dienyl]methanol?
The InChIKey is BBCVWBYIGLSLER-IXJGYNTHSA-N. The full InChI is InChI=1S/C12H16O2/c13-5-11-9-3-4-10(12(11)6-14)8-2-1-7(8)9/h1-4,7-14H,5-6H2/t7-,8-,9+,10+,11-,12+/m1/s1.
What are the key properties of [(1S,2R,5R,6S,7S,8R)-8-(hydroxymethyl)-7-tricyclo[4.2.2.02,5]deca-3,9-dienyl]methanol?
[(1S,2R,5R,6S,7S,8R)-8-(hydroxymethyl)-7-tricyclo[4.2.2.02,5]deca-3,9-dienyl]methanol has a molecular weight of 192.26 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,6S,7S,8R)-8-(hydroxymethyl)-7-tricyclo[4.2.2.02,5]deca-3,9-dienyl]methanol is sourced from PubChem (CID 98503945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).