(4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one

C25H42O11 — CID 53355122

IUPAC(4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)[C@@H]1CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C25H42O11/c1-11-8-14(27)9-25(4,5)15(11)7-6-12(2)33-24-22(20(31)18(29)16(10-26)35-24)36-23-21(32)19(30)17(28)13(3)34-23/h8,12-13,15-24,26,28-32H,6-7,9-10H2,1-5H3/t12-,13+,15-,16-,17+,18-,19-,20+,21-,22-,23+,24-/m1/s1
InChIKeyZUTSCUCRFVUYIA-XUGLSIFHSA-N
MW518.60 g/mol
LogP-0.62
Rot. Bonds8

About (4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one

(4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 53355122) has the molecular formula C25H42O11 and a molecular weight of 518.60 g/mol. Its IUPAC name is (4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID53355122
Molecular FormulaC25H42O11
Molecular Weight518.60 g/mol
Exact Mass518.27
IUPAC Name(4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)[C@@H]1CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C25H42O11/c1-11-8-14(27)9-25(4,5)15(11)7-6-12(2)33-24-22(20(31)18(29)16(10-26)35-24)36-23-21(32)19(30)17(28)13(3)34-23/h8,12-13,15-24,26,28-32H,6-7,9-10H2,1-5H3/t12-,13+,15-,16-,17+,18-,19-,20+,21-,22-,23+,24-/m1/s1
InChIKeyZUTSCUCRFVUYIA-XUGLSIFHSA-N
XLogP-0.62
TPSA175.37 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500518.60
LogP ≤ 5-0.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of (4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one (CID 53355122) is (4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for (4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for (4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one is CC1=CC(=O)CC(C)(C)[C@@H]1CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is ZUTSCUCRFVUYIA-XUGLSIFHSA-N. The full InChI is InChI=1S/C25H42O11/c1-11-8-14(27)9-25(4,5)15(11)7-6-12(2)33-24-22(20(31)18(29)16(10-26)35-24)36-23-21(32)19(30)17(28)13(3)34-23/h8,12-13,15-24,26,28-32H,6-7,9-10H2,1-5H3/t12-,13+,15-,16-,17+,18-,19-,20+,21-,22-,23+,24-/m1/s1.
What are the key properties of (4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one?
(4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 518.60 g/mol, XLogP of -0.62, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 53355122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).