(3S)-3-[(R)-hydroxy-[(6R,10S)-6-[(S)-hydroxy-[(3R)-4-oxothian-3-yl]methyl]-1,4-dioxa-8-thiaspiro[4.5]decan-10-yl]methyl]thian-4-one

C19H28O6S3 — CID 102385824

IUPAC(3S)-3-[(R)-hydroxy-[(6R,10S)-6-[(S)-hydroxy-[(3R)-4-oxothian-3-yl]methyl]-1,4-dioxa-8-thiaspiro[4.5]decan-10-yl]methyl]thian-4-one
SMILESO=C1CCSC[C@H]1[C@@H](O)[C@@H]1CSC[C@H]([C@@H](O)[C@H]2CSCCC2=O)C12OCCO2
InChIInChI=1S/C19H28O6S3/c20-15-1-5-26-7-11(15)17(22)13-9-28-10-14(19(13)24-3-4-25-19)18(23)12-8-27-6-2-16(12)21/h11-14,17-18,22-23H,1-10H2/t11-,12+,13+,14-,17-,18+
InChIKeyAGZDSONTLWZDGH-XNQOWJOUSA-N
MW448.63 g/mol
LogP1.07
Rot. Bonds4

About (3S)-3-[(R)-hydroxy-[(6R,10S)-6-[(S)-hydroxy-[(3R)-4-oxothian-3-yl]methyl]-1,4-dioxa-8-thiaspiro[4.5]decan-10-yl]methyl]thian-4-one

(3S)-3-[(R)-hydroxy-[(6R,10S)-6-[(S)-hydroxy-[(3R)-4-oxothian-3-yl]methyl]-1,4-dioxa-8-thiaspiro[4.5]decan-10-yl]methyl]thian-4-one (PubChem CID 102385824) has the molecular formula C19H28O6S3 and a molecular weight of 448.63 g/mol. Its IUPAC name is (3S)-3-[(R)-hydroxy-[(6R,10S)-6-[(S)-hydroxy-[(3R)-4-oxothian-3-yl]methyl]-1,4-dioxa-8-thiaspiro[4.5]decan-10-yl]methyl]thian-4-one.

Molecular Properties

Compound Name(3S)-3-[(R)-hydroxy-[(6R,10S)-6-[(S)-hydroxy-[(3R)-4-oxothian-3-yl]methyl]-1,4-dioxa-8-thiaspiro[4.5]decan-10-yl]methyl]thian-4-one
PubChem CID102385824
Molecular FormulaC19H28O6S3
Molecular Weight448.63 g/mol
Exact Mass448.10
IUPAC Name(3S)-3-[(R)-hydroxy-[(6R,10S)-6-[(S)-hydroxy-[(3R)-4-oxothian-3-yl]methyl]-1,4-dioxa-8-thiaspiro[4.5]decan-10-yl]methyl]thian-4-one
SMILESO=C1CCSC[C@H]1[C@@H](O)[C@@H]1CSC[C@H]([C@@H](O)[C@H]2CSCCC2=O)C12OCCO2
InChIInChI=1S/C19H28O6S3/c20-15-1-5-26-7-11(15)17(22)13-9-28-10-14(19(13)24-3-4-25-19)18(23)12-8-27-6-2-16(12)21/h11-14,17-18,22-23H,1-10H2/t11-,12+,13+,14-,17-,18+
InChIKeyAGZDSONTLWZDGH-XNQOWJOUSA-N
XLogP1.07
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.63
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[(R)-hydroxy-[(6R,10S)-6-[(S)-hydroxy-[(3R)-4-oxothian-3-yl]methyl]-1,4-dioxa-8-thiaspiro[4.5]decan-10-yl]methyl]thian-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(R)-hydroxy-[(6R,10S)-6-[(S)-hydroxy-[(3R)-4-oxothian-3-yl]methyl]-1,4-dioxa-8-thiaspiro[4.5]decan-10-yl]methyl]thian-4-one?
The IUPAC name of (3S)-3-[(R)-hydroxy-[(6R,10S)-6-[(S)-hydroxy-[(3R)-4-oxothian-3-yl]methyl]-1,4-dioxa-8-thiaspiro[4.5]decan-10-yl]methyl]thian-4-one (CID 102385824) is (3S)-3-[(R)-hydroxy-[(6R,10S)-6-[(S)-hydroxy-[(3R)-4-oxothian-3-yl]methyl]-1,4-dioxa-8-thiaspiro[4.5]decan-10-yl]methyl]thian-4-one.
What is the SMILES notation for (3S)-3-[(R)-hydroxy-[(6R,10S)-6-[(S)-hydroxy-[(3R)-4-oxothian-3-yl]methyl]-1,4-dioxa-8-thiaspiro[4.5]decan-10-yl]methyl]thian-4-one?
The canonical SMILES for (3S)-3-[(R)-hydroxy-[(6R,10S)-6-[(S)-hydroxy-[(3R)-4-oxothian-3-yl]methyl]-1,4-dioxa-8-thiaspiro[4.5]decan-10-yl]methyl]thian-4-one is O=C1CCSC[C@H]1[C@@H](O)[C@@H]1CSC[C@H]([C@@H](O)[C@H]2CSCCC2=O)C12OCCO2.
What is the InChIKey of (3S)-3-[(R)-hydroxy-[(6R,10S)-6-[(S)-hydroxy-[(3R)-4-oxothian-3-yl]methyl]-1,4-dioxa-8-thiaspiro[4.5]decan-10-yl]methyl]thian-4-one?
The InChIKey is AGZDSONTLWZDGH-XNQOWJOUSA-N. The full InChI is InChI=1S/C19H28O6S3/c20-15-1-5-26-7-11(15)17(22)13-9-28-10-14(19(13)24-3-4-25-19)18(23)12-8-27-6-2-16(12)21/h11-14,17-18,22-23H,1-10H2/t11-,12+,13+,14-,17-,18+.
What are the key properties of (3S)-3-[(R)-hydroxy-[(6R,10S)-6-[(S)-hydroxy-[(3R)-4-oxothian-3-yl]methyl]-1,4-dioxa-8-thiaspiro[4.5]decan-10-yl]methyl]thian-4-one?
(3S)-3-[(R)-hydroxy-[(6R,10S)-6-[(S)-hydroxy-[(3R)-4-oxothian-3-yl]methyl]-1,4-dioxa-8-thiaspiro[4.5]decan-10-yl]methyl]thian-4-one has a molecular weight of 448.63 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(R)-hydroxy-[(6R,10S)-6-[(S)-hydroxy-[(3R)-4-oxothian-3-yl]methyl]-1,4-dioxa-8-thiaspiro[4.5]decan-10-yl]methyl]thian-4-one is sourced from PubChem (CID 102385824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).