(3S,6R)-4-(hydroxymethyl)-6-methoxy-2-methyl-8-methylsulfanyloctane-3,5-diol

C12H26O4S — CID 89234744

IUPAC(3S,6R)-4-(hydroxymethyl)-6-methoxy-2-methyl-8-methylsulfanyloctane-3,5-diol
SMILESCO[C@H](CCSC)C(O)C(CO)[C@@H](O)C(C)C
InChIInChI=1S/C12H26O4S/c1-8(2)11(14)9(7-13)12(15)10(16-3)5-6-17-4/h8-15H,5-7H2,1-4H3/t9?,10-,11+,12?/m1/s1
InChIKeyMKEBEHVWCZXZBT-UPOSSJBDSA-N
MW266.40 g/mol
LogP0.74
Rot. Bonds9

About (3S,6R)-4-(hydroxymethyl)-6-methoxy-2-methyl-8-methylsulfanyloctane-3,5-diol

(3S,6R)-4-(hydroxymethyl)-6-methoxy-2-methyl-8-methylsulfanyloctane-3,5-diol (PubChem CID 89234744) has the molecular formula C12H26O4S and a molecular weight of 266.40 g/mol. Its IUPAC name is (3S,6R)-4-(hydroxymethyl)-6-methoxy-2-methyl-8-methylsulfanyloctane-3,5-diol.

Molecular Properties

Compound Name(3S,6R)-4-(hydroxymethyl)-6-methoxy-2-methyl-8-methylsulfanyloctane-3,5-diol
PubChem CID89234744
Molecular FormulaC12H26O4S
Molecular Weight266.40 g/mol
Exact Mass266.16
IUPAC Name(3S,6R)-4-(hydroxymethyl)-6-methoxy-2-methyl-8-methylsulfanyloctane-3,5-diol
SMILESCO[C@H](CCSC)C(O)C(CO)[C@@H](O)C(C)C
InChIInChI=1S/C12H26O4S/c1-8(2)11(14)9(7-13)12(15)10(16-3)5-6-17-4/h8-15H,5-7H2,1-4H3/t9?,10-,11+,12?/m1/s1
InChIKeyMKEBEHVWCZXZBT-UPOSSJBDSA-N
XLogP0.74
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.40
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-4-(hydroxymethyl)-6-methoxy-2-methyl-8-methylsulfanyloctane-3,5-diol?
The IUPAC name of (3S,6R)-4-(hydroxymethyl)-6-methoxy-2-methyl-8-methylsulfanyloctane-3,5-diol (CID 89234744) is (3S,6R)-4-(hydroxymethyl)-6-methoxy-2-methyl-8-methylsulfanyloctane-3,5-diol.
What is the SMILES notation for (3S,6R)-4-(hydroxymethyl)-6-methoxy-2-methyl-8-methylsulfanyloctane-3,5-diol?
The canonical SMILES for (3S,6R)-4-(hydroxymethyl)-6-methoxy-2-methyl-8-methylsulfanyloctane-3,5-diol is CO[C@H](CCSC)C(O)C(CO)[C@@H](O)C(C)C.
What is the InChIKey of (3S,6R)-4-(hydroxymethyl)-6-methoxy-2-methyl-8-methylsulfanyloctane-3,5-diol?
The InChIKey is MKEBEHVWCZXZBT-UPOSSJBDSA-N. The full InChI is InChI=1S/C12H26O4S/c1-8(2)11(14)9(7-13)12(15)10(16-3)5-6-17-4/h8-15H,5-7H2,1-4H3/t9?,10-,11+,12?/m1/s1.
What are the key properties of (3S,6R)-4-(hydroxymethyl)-6-methoxy-2-methyl-8-methylsulfanyloctane-3,5-diol?
(3S,6R)-4-(hydroxymethyl)-6-methoxy-2-methyl-8-methylsulfanyloctane-3,5-diol has a molecular weight of 266.40 g/mol, XLogP of 0.74, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-4-(hydroxymethyl)-6-methoxy-2-methyl-8-methylsulfanyloctane-3,5-diol is sourced from PubChem (CID 89234744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).