(2S,3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3-diol

C10H18O2 — CID 22215815

IUPAC(2S,3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3-diol
SMILESO[C@H]1C[C@H]2CCCC[C@H]2C[C@@H]1O
InChIInChI=1S/C10H18O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h7-12H,1-6H2/t7-,8+,9-,10-/m0/s1
InChIKeyWTIPFYCAMXYLQJ-JXUBOQSCSA-N
MW170.25 g/mol
LogP1.31
Rot. Bonds

About (2S,3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3-diol

(2S,3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3-diol (PubChem CID 22215815) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (2S,3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3-diol.

Molecular Properties

Compound Name(2S,3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3-diol
PubChem CID22215815
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(2S,3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3-diol
SMILESO[C@H]1C[C@H]2CCCC[C@H]2C[C@@H]1O
InChIInChI=1S/C10H18O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h7-12H,1-6H2/t7-,8+,9-,10-/m0/s1
InChIKeyWTIPFYCAMXYLQJ-JXUBOQSCSA-N
XLogP1.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3-diol?
The IUPAC name of (2S,3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3-diol (CID 22215815) is (2S,3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3-diol.
What is the SMILES notation for (2S,3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3-diol?
The canonical SMILES for (2S,3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3-diol is O[C@H]1C[C@H]2CCCC[C@H]2C[C@@H]1O.
What is the InChIKey of (2S,3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3-diol?
The InChIKey is WTIPFYCAMXYLQJ-JXUBOQSCSA-N. The full InChI is InChI=1S/C10H18O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h7-12H,1-6H2/t7-,8+,9-,10-/m0/s1.
What are the key properties of (2S,3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3-diol?
(2S,3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3-diol has a molecular weight of 170.25 g/mol, XLogP of 1.31, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3-diol is sourced from PubChem (CID 22215815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).