(5S,6R)-6-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

C12H16O2 — CID 24834894

IUPAC(5S,6R)-6-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
SMILESOC[C@H]1CCCc2ccccc2[C@H]1O
InChIInChI=1S/C12H16O2/c13-8-10-6-3-5-9-4-1-2-7-11(9)12(10)14/h1-2,4,7,10,12-14H,3,5-6,8H2/t10-,12+/m1/s1
InChIKeyWOWBREGKDWWGTO-PWSUYJOCSA-N
MW192.26 g/mol
LogP1.66
Rot. Bonds1

About (5S,6R)-6-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

(5S,6R)-6-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol (PubChem CID 24834894) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (5S,6R)-6-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol.

Molecular Properties

Compound Name(5S,6R)-6-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
PubChem CID24834894
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(5S,6R)-6-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
SMILESOC[C@H]1CCCc2ccccc2[C@H]1O
InChIInChI=1S/C12H16O2/c13-8-10-6-3-5-9-4-1-2-7-11(9)12(10)14/h1-2,4,7,10,12-14H,3,5-6,8H2/t10-,12+/m1/s1
InChIKeyWOWBREGKDWWGTO-PWSUYJOCSA-N
XLogP1.66
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 10817
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CID 637516
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CID 443135
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CID 6994
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CID 69153
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CID 23407
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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
The IUPAC name of (5S,6R)-6-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol (CID 24834894) is (5S,6R)-6-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol.
What is the SMILES notation for (5S,6R)-6-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
The canonical SMILES for (5S,6R)-6-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol is OC[C@H]1CCCc2ccccc2[C@H]1O.
What is the InChIKey of (5S,6R)-6-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
The InChIKey is WOWBREGKDWWGTO-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H16O2/c13-8-10-6-3-5-9-4-1-2-7-11(9)12(10)14/h1-2,4,7,10,12-14H,3,5-6,8H2/t10-,12+/m1/s1.
What are the key properties of (5S,6R)-6-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
(5S,6R)-6-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol has a molecular weight of 192.26 g/mol, XLogP of 1.66, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol is sourced from PubChem (CID 24834894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).