(3S,3aS)-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalene-3,7-diol

C14H16O2 — CID 22294763

IUPAC(3S,3aS)-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalene-3,7-diol
SMILESC[C@]12CCc3cc(O)ccc3C1=CC[C@@H]2O
InChIInChI=1S/C14H16O2/c1-14-7-6-9-8-10(15)2-3-11(9)12(14)4-5-13(14)16/h2-4,8,13,15-16H,5-7H2,1H3/t13-,14-/m0/s1
InChIKeyQIBYYAMYRDSXIY-KBPBESRZSA-N
MW216.28 g/mol
LogP2.49
Rot. Bonds

About (3S,3aS)-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalene-3,7-diol

(3S,3aS)-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalene-3,7-diol (PubChem CID 22294763) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (3S,3aS)-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalene-3,7-diol.

Molecular Properties

Compound Name(3S,3aS)-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalene-3,7-diol
PubChem CID22294763
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name(3S,3aS)-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalene-3,7-diol
SMILESC[C@]12CCc3cc(O)ccc3C1=CC[C@@H]2O
InChIInChI=1S/C14H16O2/c1-14-7-6-9-8-10(15)2-3-11(9)12(14)4-5-13(14)16/h2-4,8,13,15-16H,5-7H2,1H3/t13-,14-/m0/s1
InChIKeyQIBYYAMYRDSXIY-KBPBESRZSA-N
XLogP2.49
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalene-3,7-diol?
The IUPAC name of (3S,3aS)-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalene-3,7-diol (CID 22294763) is (3S,3aS)-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalene-3,7-diol.
What is the SMILES notation for (3S,3aS)-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalene-3,7-diol?
The canonical SMILES for (3S,3aS)-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalene-3,7-diol is C[C@]12CCc3cc(O)ccc3C1=CC[C@@H]2O.
What is the InChIKey of (3S,3aS)-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalene-3,7-diol?
The InChIKey is QIBYYAMYRDSXIY-KBPBESRZSA-N. The full InChI is InChI=1S/C14H16O2/c1-14-7-6-9-8-10(15)2-3-11(9)12(14)4-5-13(14)16/h2-4,8,13,15-16H,5-7H2,1H3/t13-,14-/m0/s1.
What are the key properties of (3S,3aS)-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalene-3,7-diol?
(3S,3aS)-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalene-3,7-diol has a molecular weight of 216.28 g/mol, XLogP of 2.49, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalene-3,7-diol is sourced from PubChem (CID 22294763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).