(4S,5R,10R)-4-hydroxy-5-[(4S,5R,10R)-4-hydroxy-10-methyl-2,7-dioxooxecan-5-yl]sulfanyl-10-methyloxecane-2,7-dione

C20H30O8S — CID 162884297

IUPAC(4S,5R,10R)-4-hydroxy-5-[(4S,5R,10R)-4-hydroxy-10-methyl-2,7-dioxooxecan-5-yl]sulfanyl-10-methyloxecane-2,7-dione
SMILESC[C@@H]1CCC(=O)C[C@@H](S[C@@H]2CC(=O)CC[C@@H](C)OC(=O)C[C@@H]2O)[C@@H](O)CC(=O)O1
InChIInChI=1S/C20H30O8S/c1-11-3-5-13(21)7-17(15(23)9-19(25)27-11)29-18-8-14(22)6-4-12(2)28-20(26)10-16(18)24/h11-12,15-18,23-24H,3-10H2,1-2H3/t11-,12-,15+,16+,17-,18-/m1/s1
InChIKeyOCCACARZDNRVJG-QKZKPRJSSA-N
MW430.52 g/mol
LogP1.33
Rot. Bonds2

About (4S,5R,10R)-4-hydroxy-5-[(4S,5R,10R)-4-hydroxy-10-methyl-2,7-dioxooxecan-5-yl]sulfanyl-10-methyloxecane-2,7-dione

(4S,5R,10R)-4-hydroxy-5-[(4S,5R,10R)-4-hydroxy-10-methyl-2,7-dioxooxecan-5-yl]sulfanyl-10-methyloxecane-2,7-dione (PubChem CID 162884297) has the molecular formula C20H30O8S and a molecular weight of 430.52 g/mol. Its IUPAC name is (4S,5R,10R)-4-hydroxy-5-[(4S,5R,10R)-4-hydroxy-10-methyl-2,7-dioxooxecan-5-yl]sulfanyl-10-methyloxecane-2,7-dione.

Molecular Properties

Compound Name(4S,5R,10R)-4-hydroxy-5-[(4S,5R,10R)-4-hydroxy-10-methyl-2,7-dioxooxecan-5-yl]sulfanyl-10-methyloxecane-2,7-dione
PubChem CID162884297
Molecular FormulaC20H30O8S
Molecular Weight430.52 g/mol
Exact Mass430.17
IUPAC Name(4S,5R,10R)-4-hydroxy-5-[(4S,5R,10R)-4-hydroxy-10-methyl-2,7-dioxooxecan-5-yl]sulfanyl-10-methyloxecane-2,7-dione
SMILESC[C@@H]1CCC(=O)C[C@@H](S[C@@H]2CC(=O)CC[C@@H](C)OC(=O)C[C@@H]2O)[C@@H](O)CC(=O)O1
InChIInChI=1S/C20H30O8S/c1-11-3-5-13(21)7-17(15(23)9-19(25)27-11)29-18-8-14(22)6-4-12(2)28-20(26)10-16(18)24/h11-12,15-18,23-24H,3-10H2,1-2H3/t11-,12-,15+,16+,17-,18-/m1/s1
InChIKeyOCCACARZDNRVJG-QKZKPRJSSA-N
XLogP1.33
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4S,5R,10R)-4-hydroxy-5-[(4S,5R,10R)-4-hydroxy-10-methyl-2,7-dioxooxecan-5-yl]sulfanyl-10-methyloxecane-2,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,10R)-4-hydroxy-5-[(4S,5R,10R)-4-hydroxy-10-methyl-2,7-dioxooxecan-5-yl]sulfanyl-10-methyloxecane-2,7-dione?
The IUPAC name of (4S,5R,10R)-4-hydroxy-5-[(4S,5R,10R)-4-hydroxy-10-methyl-2,7-dioxooxecan-5-yl]sulfanyl-10-methyloxecane-2,7-dione (CID 162884297) is (4S,5R,10R)-4-hydroxy-5-[(4S,5R,10R)-4-hydroxy-10-methyl-2,7-dioxooxecan-5-yl]sulfanyl-10-methyloxecane-2,7-dione.
What is the SMILES notation for (4S,5R,10R)-4-hydroxy-5-[(4S,5R,10R)-4-hydroxy-10-methyl-2,7-dioxooxecan-5-yl]sulfanyl-10-methyloxecane-2,7-dione?
The canonical SMILES for (4S,5R,10R)-4-hydroxy-5-[(4S,5R,10R)-4-hydroxy-10-methyl-2,7-dioxooxecan-5-yl]sulfanyl-10-methyloxecane-2,7-dione is C[C@@H]1CCC(=O)C[C@@H](S[C@@H]2CC(=O)CC[C@@H](C)OC(=O)C[C@@H]2O)[C@@H](O)CC(=O)O1.
What is the InChIKey of (4S,5R,10R)-4-hydroxy-5-[(4S,5R,10R)-4-hydroxy-10-methyl-2,7-dioxooxecan-5-yl]sulfanyl-10-methyloxecane-2,7-dione?
The InChIKey is OCCACARZDNRVJG-QKZKPRJSSA-N. The full InChI is InChI=1S/C20H30O8S/c1-11-3-5-13(21)7-17(15(23)9-19(25)27-11)29-18-8-14(22)6-4-12(2)28-20(26)10-16(18)24/h11-12,15-18,23-24H,3-10H2,1-2H3/t11-,12-,15+,16+,17-,18-/m1/s1.
What are the key properties of (4S,5R,10R)-4-hydroxy-5-[(4S,5R,10R)-4-hydroxy-10-methyl-2,7-dioxooxecan-5-yl]sulfanyl-10-methyloxecane-2,7-dione?
(4S,5R,10R)-4-hydroxy-5-[(4S,5R,10R)-4-hydroxy-10-methyl-2,7-dioxooxecan-5-yl]sulfanyl-10-methyloxecane-2,7-dione has a molecular weight of 430.52 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,10R)-4-hydroxy-5-[(4S,5R,10R)-4-hydroxy-10-methyl-2,7-dioxooxecan-5-yl]sulfanyl-10-methyloxecane-2,7-dione is sourced from PubChem (CID 162884297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).