(3R,5S,6S,12S)-5,6-dihydroxy-3-(2-hydroxyethylsulfanyl)-12-methyl-oxacyclododecan-2-one

C14H26O5S — CID 146683424

IUPAC(3R,5S,6S,12S)-5,6-dihydroxy-3-(2-hydroxyethylsulfanyl)-12-methyl-oxacyclododecan-2-one
SMILESC[C@H]1CCCCC[C@H](O)[C@@H](O)C[C@@H](SCCO)C(=O)O1
InChIInChI=1S/C14H26O5S/c1-10-5-3-2-4-6-11(16)12(17)9-13(14(18)19-10)20-8-7-15/h10-13,15-17H,2-9H2,1H3/t10-,11-,12-,13+/m0/s1
InChIKeySVWMDBAQMTYMLX-ZDEQEGDKSA-N
MW306.42 g/mol
LogP1.09
Rot. Bonds3

About (3R,5S,6S,12S)-5,6-dihydroxy-3-(2-hydroxyethylsulfanyl)-12-methyl-oxacyclododecan-2-one

(3R,5S,6S,12S)-5,6-dihydroxy-3-(2-hydroxyethylsulfanyl)-12-methyl-oxacyclododecan-2-one (PubChem CID 146683424) has the molecular formula C14H26O5S and a molecular weight of 306.42 g/mol. Its IUPAC name is (3R,5S,6S,12S)-5,6-dihydroxy-3-(2-hydroxyethylsulfanyl)-12-methyl-oxacyclododecan-2-one.

Molecular Properties

Compound Name(3R,5S,6S,12S)-5,6-dihydroxy-3-(2-hydroxyethylsulfanyl)-12-methyl-oxacyclododecan-2-one
PubChem CID146683424
Molecular FormulaC14H26O5S
Molecular Weight306.42 g/mol
Exact Mass306.15
IUPAC Name(3R,5S,6S,12S)-5,6-dihydroxy-3-(2-hydroxyethylsulfanyl)-12-methyl-oxacyclododecan-2-one
SMILESC[C@H]1CCCCC[C@H](O)[C@@H](O)C[C@@H](SCCO)C(=O)O1
InChIInChI=1S/C14H26O5S/c1-10-5-3-2-4-6-11(16)12(17)9-13(14(18)19-10)20-8-7-15/h10-13,15-17H,2-9H2,1H3/t10-,11-,12-,13+/m0/s1
InChIKeySVWMDBAQMTYMLX-ZDEQEGDKSA-N
XLogP1.09
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,6S,12S)-5,6-dihydroxy-3-(2-hydroxyethylsulfanyl)-12-methyl-oxacyclododecan-2-one?
The IUPAC name of (3R,5S,6S,12S)-5,6-dihydroxy-3-(2-hydroxyethylsulfanyl)-12-methyl-oxacyclododecan-2-one (CID 146683424) is (3R,5S,6S,12S)-5,6-dihydroxy-3-(2-hydroxyethylsulfanyl)-12-methyl-oxacyclododecan-2-one.
What is the SMILES notation for (3R,5S,6S,12S)-5,6-dihydroxy-3-(2-hydroxyethylsulfanyl)-12-methyl-oxacyclododecan-2-one?
The canonical SMILES for (3R,5S,6S,12S)-5,6-dihydroxy-3-(2-hydroxyethylsulfanyl)-12-methyl-oxacyclododecan-2-one is C[C@H]1CCCCC[C@H](O)[C@@H](O)C[C@@H](SCCO)C(=O)O1.
What is the InChIKey of (3R,5S,6S,12S)-5,6-dihydroxy-3-(2-hydroxyethylsulfanyl)-12-methyl-oxacyclododecan-2-one?
The InChIKey is SVWMDBAQMTYMLX-ZDEQEGDKSA-N. The full InChI is InChI=1S/C14H26O5S/c1-10-5-3-2-4-6-11(16)12(17)9-13(14(18)19-10)20-8-7-15/h10-13,15-17H,2-9H2,1H3/t10-,11-,12-,13+/m0/s1.
What are the key properties of (3R,5S,6S,12S)-5,6-dihydroxy-3-(2-hydroxyethylsulfanyl)-12-methyl-oxacyclododecan-2-one?
(3R,5S,6S,12S)-5,6-dihydroxy-3-(2-hydroxyethylsulfanyl)-12-methyl-oxacyclododecan-2-one has a molecular weight of 306.42 g/mol, XLogP of 1.09, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6S,12S)-5,6-dihydroxy-3-(2-hydroxyethylsulfanyl)-12-methyl-oxacyclododecan-2-one is sourced from PubChem (CID 146683424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).