3,4,5,6-tetrahydro-2H-heptalene-3,5a-diol

C12H16O2 — CID 121011450

IUPAC3,4,5,6-tetrahydro-2H-heptalene-3,5a-diol
SMILESOC1CC=C2C=CC=CCC2(O)CC1
InChIInChI=1S/C12H16O2/c13-11-6-5-10-4-2-1-3-8-12(10,14)9-7-11/h1-5,11,13-14H,6-9H2
InChIKeyNNOHKHFJVLNBDP-UHFFFAOYSA-N
MW192.26 g/mol
LogP1.70
Rot. Bonds

About 3,4,5,6-tetrahydro-2H-heptalene-3,5a-diol

3,4,5,6-tetrahydro-2H-heptalene-3,5a-diol (PubChem CID 121011450) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3,4,5,6-tetrahydro-2H-heptalene-3,5a-diol.

Molecular Properties

Compound Name3,4,5,6-tetrahydro-2H-heptalene-3,5a-diol
PubChem CID121011450
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3,4,5,6-tetrahydro-2H-heptalene-3,5a-diol
SMILESOC1CC=C2C=CC=CCC2(O)CC1
InChIInChI=1S/C12H16O2/c13-11-6-5-10-4-2-1-3-8-12(10,14)9-7-11/h1-5,11,13-14H,6-9H2
InChIKeyNNOHKHFJVLNBDP-UHFFFAOYSA-N
XLogP1.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrahydro-2H-heptalene-3,5a-diol?
The IUPAC name of 3,4,5,6-tetrahydro-2H-heptalene-3,5a-diol (CID 121011450) is 3,4,5,6-tetrahydro-2H-heptalene-3,5a-diol.
What is the SMILES notation for 3,4,5,6-tetrahydro-2H-heptalene-3,5a-diol?
The canonical SMILES for 3,4,5,6-tetrahydro-2H-heptalene-3,5a-diol is OC1CC=C2C=CC=CCC2(O)CC1.
What is the InChIKey of 3,4,5,6-tetrahydro-2H-heptalene-3,5a-diol?
The InChIKey is NNOHKHFJVLNBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c13-11-6-5-10-4-2-1-3-8-12(10,14)9-7-11/h1-5,11,13-14H,6-9H2.
What are the key properties of 3,4,5,6-tetrahydro-2H-heptalene-3,5a-diol?
3,4,5,6-tetrahydro-2H-heptalene-3,5a-diol has a molecular weight of 192.26 g/mol, XLogP of 1.70, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrahydro-2H-heptalene-3,5a-diol is sourced from PubChem (CID 121011450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).