pentacyclo[6.4.0.02,7.03,11.06,10]dodecane-9,12-diol

C12H16O2 — CID 12585153

IUPACpentacyclo[6.4.0.02,7.03,11.06,10]dodecane-9,12-diol
SMILESOC1C2C3CCC4C2C(O)C2C1C3C42
InChIInChI=1S/C12H16O2/c13-11-7-3-1-2-4-6-5(3)9(11)10(6)12(14)8(4)7/h3-14H,1-2H2
InChIKeyFEFDHZUZKHAKRS-UHFFFAOYSA-N
MW192.26 g/mol
LogP0.49
Rot. Bonds

About pentacyclo[6.4.0.02,7.03,11.06,10]dodecane-9,12-diol

pentacyclo[6.4.0.02,7.03,11.06,10]dodecane-9,12-diol (PubChem CID 12585153) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is pentacyclo[6.4.0.02,7.03,11.06,10]dodecane-9,12-diol.

Molecular Properties

Compound Namepentacyclo[6.4.0.02,7.03,11.06,10]dodecane-9,12-diol
PubChem CID12585153
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Namepentacyclo[6.4.0.02,7.03,11.06,10]dodecane-9,12-diol
SMILESOC1C2C3CCC4C2C(O)C2C1C3C42
InChIInChI=1S/C12H16O2/c13-11-7-3-1-2-4-6-5(3)9(11)10(6)12(14)8(4)7/h3-14H,1-2H2
InChIKeyFEFDHZUZKHAKRS-UHFFFAOYSA-N
XLogP0.49
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 ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentacyclo[6.4.0.02,7.03,11.06,10]dodecane-9,12-diol?
The IUPAC name of pentacyclo[6.4.0.02,7.03,11.06,10]dodecane-9,12-diol (CID 12585153) is pentacyclo[6.4.0.02,7.03,11.06,10]dodecane-9,12-diol.
What is the SMILES notation for pentacyclo[6.4.0.02,7.03,11.06,10]dodecane-9,12-diol?
The canonical SMILES for pentacyclo[6.4.0.02,7.03,11.06,10]dodecane-9,12-diol is OC1C2C3CCC4C2C(O)C2C1C3C42.
What is the InChIKey of pentacyclo[6.4.0.02,7.03,11.06,10]dodecane-9,12-diol?
The InChIKey is FEFDHZUZKHAKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c13-11-7-3-1-2-4-6-5(3)9(11)10(6)12(14)8(4)7/h3-14H,1-2H2.
What are the key properties of pentacyclo[6.4.0.02,7.03,11.06,10]dodecane-9,12-diol?
pentacyclo[6.4.0.02,7.03,11.06,10]dodecane-9,12-diol has a molecular weight of 192.26 g/mol, XLogP of 0.49, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[6.4.0.02,7.03,11.06,10]dodecane-9,12-diol is sourced from PubChem (CID 12585153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).