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

C23H36O8S3 — CID 102385825

IUPAC(3S)-3-[(R)-methoxymethoxy-[(6R,10S)-6-[(S)-methoxymethoxy-[(3R)-4-oxothian-3-yl]methyl]-1,4-dioxa-8-thiaspiro[4.5]decan-10-yl]methyl]thian-4-one
SMILESCOCO[C@H]([C@H]1CSC[C@@H]([C@H](OCOC)[C@@H]2CSCCC2=O)C12OCCO2)[C@H]1CSCCC1=O
InChIInChI=1S/C23H36O8S3/c1-26-13-28-21(15-9-32-7-3-19(15)24)17-11-34-12-18(23(17)30-5-6-31-23)22(29-14-27-2)16-10-33-8-4-20(16)25/h15-18,21-22H,3-14H2,1-2H3/t15-,16+,17+,18-,21-,22+
InChIKeyYBRFUYJCSNZJNQ-GNWRITEMSA-N
MW536.73 g/mol
LogP2.33
Rot. Bonds10

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

(3S)-3-[(R)-methoxymethoxy-[(6R,10S)-6-[(S)-methoxymethoxy-[(3R)-4-oxothian-3-yl]methyl]-1,4-dioxa-8-thiaspiro[4.5]decan-10-yl]methyl]thian-4-one (PubChem CID 102385825) has the molecular formula C23H36O8S3 and a molecular weight of 536.73 g/mol. Its IUPAC name is (3S)-3-[(R)-methoxymethoxy-[(6R,10S)-6-[(S)-methoxymethoxy-[(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)-methoxymethoxy-[(6R,10S)-6-[(S)-methoxymethoxy-[(3R)-4-oxothian-3-yl]methyl]-1,4-dioxa-8-thiaspiro[4.5]decan-10-yl]methyl]thian-4-one
PubChem CID102385825
Molecular FormulaC23H36O8S3
Molecular Weight536.73 g/mol
Exact Mass536.16
IUPAC Name(3S)-3-[(R)-methoxymethoxy-[(6R,10S)-6-[(S)-methoxymethoxy-[(3R)-4-oxothian-3-yl]methyl]-1,4-dioxa-8-thiaspiro[4.5]decan-10-yl]methyl]thian-4-one
SMILESCOCO[C@H]([C@H]1CSC[C@@H]([C@H](OCOC)[C@@H]2CSCCC2=O)C12OCCO2)[C@H]1CSCCC1=O
InChIInChI=1S/C23H36O8S3/c1-26-13-28-21(15-9-32-7-3-19(15)24)17-11-34-12-18(23(17)30-5-6-31-23)22(29-14-27-2)16-10-33-8-4-20(16)25/h15-18,21-22H,3-14H2,1-2H3/t15-,16+,17+,18-,21-,22+
InChIKeyYBRFUYJCSNZJNQ-GNWRITEMSA-N
XLogP2.33
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.73
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(R)-methoxymethoxy-[(6R,10S)-6-[(S)-methoxymethoxy-[(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)-methoxymethoxy-[(6R,10S)-6-[(S)-methoxymethoxy-[(3R)-4-oxothian-3-yl]methyl]-1,4-dioxa-8-thiaspiro[4.5]decan-10-yl]methyl]thian-4-one (CID 102385825) is (3S)-3-[(R)-methoxymethoxy-[(6R,10S)-6-[(S)-methoxymethoxy-[(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)-methoxymethoxy-[(6R,10S)-6-[(S)-methoxymethoxy-[(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)-methoxymethoxy-[(6R,10S)-6-[(S)-methoxymethoxy-[(3R)-4-oxothian-3-yl]methyl]-1,4-dioxa-8-thiaspiro[4.5]decan-10-yl]methyl]thian-4-one is COCO[C@H]([C@H]1CSC[C@@H]([C@H](OCOC)[C@@H]2CSCCC2=O)C12OCCO2)[C@H]1CSCCC1=O.
What is the InChIKey of (3S)-3-[(R)-methoxymethoxy-[(6R,10S)-6-[(S)-methoxymethoxy-[(3R)-4-oxothian-3-yl]methyl]-1,4-dioxa-8-thiaspiro[4.5]decan-10-yl]methyl]thian-4-one?
The InChIKey is YBRFUYJCSNZJNQ-GNWRITEMSA-N. The full InChI is InChI=1S/C23H36O8S3/c1-26-13-28-21(15-9-32-7-3-19(15)24)17-11-34-12-18(23(17)30-5-6-31-23)22(29-14-27-2)16-10-33-8-4-20(16)25/h15-18,21-22H,3-14H2,1-2H3/t15-,16+,17+,18-,21-,22+.
What are the key properties of (3S)-3-[(R)-methoxymethoxy-[(6R,10S)-6-[(S)-methoxymethoxy-[(3R)-4-oxothian-3-yl]methyl]-1,4-dioxa-8-thiaspiro[4.5]decan-10-yl]methyl]thian-4-one?
(3S)-3-[(R)-methoxymethoxy-[(6R,10S)-6-[(S)-methoxymethoxy-[(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 536.73 g/mol, XLogP of 2.33, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(R)-methoxymethoxy-[(6R,10S)-6-[(S)-methoxymethoxy-[(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 102385825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).