(2R,4aS,8aS)-4a-methylspiro[1,2,4,5,6,7,8,8a-octahydronaphthalene-3,2'-1,3-dithiane]-2-ol

C14H24OS2 — CID 134894400

IUPAC(2R,4aS,8aS)-4a-methylspiro[1,2,4,5,6,7,8,8a-octahydronaphthalene-3,2'-1,3-dithiane]-2-ol
SMILESC[C@@]12CCCC[C@H]1C[C@@H](O)C1(C2)SCCCS1
InChIInChI=1S/C14H24OS2/c1-13-6-3-2-5-11(13)9-12(15)14(10-13)16-7-4-8-17-14/h11-12,15H,2-10H2,1H3/t11-,12+,13-/m0/s1
InChIKeyDPWZYRVZXDQIQB-XQQFMLRXSA-N
MW272.48 g/mol
LogP3.90
Rot. Bonds

About (2R,4aS,8aS)-4a-methylspiro[1,2,4,5,6,7,8,8a-octahydronaphthalene-3,2'-1,3-dithiane]-2-ol

(2R,4aS,8aS)-4a-methylspiro[1,2,4,5,6,7,8,8a-octahydronaphthalene-3,2'-1,3-dithiane]-2-ol (PubChem CID 134894400) has the molecular formula C14H24OS2 and a molecular weight of 272.48 g/mol. Its IUPAC name is (2R,4aS,8aS)-4a-methylspiro[1,2,4,5,6,7,8,8a-octahydronaphthalene-3,2'-1,3-dithiane]-2-ol.

Molecular Properties

Compound Name(2R,4aS,8aS)-4a-methylspiro[1,2,4,5,6,7,8,8a-octahydronaphthalene-3,2'-1,3-dithiane]-2-ol
PubChem CID134894400
Molecular FormulaC14H24OS2
Molecular Weight272.48 g/mol
Exact Mass272.13
IUPAC Name(2R,4aS,8aS)-4a-methylspiro[1,2,4,5,6,7,8,8a-octahydronaphthalene-3,2'-1,3-dithiane]-2-ol
SMILESC[C@@]12CCCC[C@H]1C[C@@H](O)C1(C2)SCCCS1
InChIInChI=1S/C14H24OS2/c1-13-6-3-2-5-11(13)9-12(15)14(10-13)16-7-4-8-17-14/h11-12,15H,2-10H2,1H3/t11-,12+,13-/m0/s1
InChIKeyDPWZYRVZXDQIQB-XQQFMLRXSA-N
XLogP3.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,4aS,8aS)-4a-methylspiro[1,2,4,5,6,7,8,8a-octahydronaphthalene-3,2'-1,3-dithiane]-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,8aS)-4a-methylspiro[1,2,4,5,6,7,8,8a-octahydronaphthalene-3,2'-1,3-dithiane]-2-ol?
The IUPAC name of (2R,4aS,8aS)-4a-methylspiro[1,2,4,5,6,7,8,8a-octahydronaphthalene-3,2'-1,3-dithiane]-2-ol (CID 134894400) is (2R,4aS,8aS)-4a-methylspiro[1,2,4,5,6,7,8,8a-octahydronaphthalene-3,2'-1,3-dithiane]-2-ol.
What is the SMILES notation for (2R,4aS,8aS)-4a-methylspiro[1,2,4,5,6,7,8,8a-octahydronaphthalene-3,2'-1,3-dithiane]-2-ol?
The canonical SMILES for (2R,4aS,8aS)-4a-methylspiro[1,2,4,5,6,7,8,8a-octahydronaphthalene-3,2'-1,3-dithiane]-2-ol is C[C@@]12CCCC[C@H]1C[C@@H](O)C1(C2)SCCCS1.
What is the InChIKey of (2R,4aS,8aS)-4a-methylspiro[1,2,4,5,6,7,8,8a-octahydronaphthalene-3,2'-1,3-dithiane]-2-ol?
The InChIKey is DPWZYRVZXDQIQB-XQQFMLRXSA-N. The full InChI is InChI=1S/C14H24OS2/c1-13-6-3-2-5-11(13)9-12(15)14(10-13)16-7-4-8-17-14/h11-12,15H,2-10H2,1H3/t11-,12+,13-/m0/s1.
What are the key properties of (2R,4aS,8aS)-4a-methylspiro[1,2,4,5,6,7,8,8a-octahydronaphthalene-3,2'-1,3-dithiane]-2-ol?
(2R,4aS,8aS)-4a-methylspiro[1,2,4,5,6,7,8,8a-octahydronaphthalene-3,2'-1,3-dithiane]-2-ol has a molecular weight of 272.48 g/mol, XLogP of 3.90, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,8aS)-4a-methylspiro[1,2,4,5,6,7,8,8a-octahydronaphthalene-3,2'-1,3-dithiane]-2-ol is sourced from PubChem (CID 134894400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).