5-[(3S)-4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxooxolan-3-yl]oxy-5-oxopentanoic acid

C25H38O8 — CID 52943619

IUPAC5-[(3S)-4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxooxolan-3-yl]oxy-5-oxopentanoic acid
SMILESC=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CCC1C(=O)OC[C@H]1OC(=O)CCCC(=O)O
InChIInChI=1S/C25H38O8/c1-15-7-10-19-24(2,12-11-20(27)25(19,3)14-26)17(15)9-8-16-18(13-32-23(16)31)33-22(30)6-4-5-21(28)29/h16-20,26-27H,1,4-14H2,2-3H3,(H,28,29)/t16?,17-,18-,19+,20-,24+,25+/m1/s1
InChIKeyHZSGEWUDGXUAQJ-KRTJDGHRSA-N
MW466.57 g/mol
LogP2.85
Rot. Bonds9

About 5-[(3S)-4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxooxolan-3-yl]oxy-5-oxopentanoic acid

5-[(3S)-4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxooxolan-3-yl]oxy-5-oxopentanoic acid (PubChem CID 52943619) has the molecular formula C25H38O8 and a molecular weight of 466.57 g/mol. Its IUPAC name is 5-[(3S)-4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxooxolan-3-yl]oxy-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(3S)-4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxooxolan-3-yl]oxy-5-oxopentanoic acid
PubChem CID52943619
Molecular FormulaC25H38O8
Molecular Weight466.57 g/mol
Exact Mass466.26
IUPAC Name5-[(3S)-4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxooxolan-3-yl]oxy-5-oxopentanoic acid
SMILESC=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CCC1C(=O)OC[C@H]1OC(=O)CCCC(=O)O
InChIInChI=1S/C25H38O8/c1-15-7-10-19-24(2,12-11-20(27)25(19,3)14-26)17(15)9-8-16-18(13-32-23(16)31)33-22(30)6-4-5-21(28)29/h16-20,26-27H,1,4-14H2,2-3H3,(H,28,29)/t16?,17-,18-,19+,20-,24+,25+/m1/s1
InChIKeyHZSGEWUDGXUAQJ-KRTJDGHRSA-N
XLogP2.85
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[(3S)-4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxooxolan-3-yl]oxy-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxooxolan-3-yl]oxy-5-oxopentanoic acid?
The IUPAC name of 5-[(3S)-4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxooxolan-3-yl]oxy-5-oxopentanoic acid (CID 52943619) is 5-[(3S)-4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxooxolan-3-yl]oxy-5-oxopentanoic acid.
What is the SMILES notation for 5-[(3S)-4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxooxolan-3-yl]oxy-5-oxopentanoic acid?
The canonical SMILES for 5-[(3S)-4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxooxolan-3-yl]oxy-5-oxopentanoic acid is C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CCC1C(=O)OC[C@H]1OC(=O)CCCC(=O)O.
What is the InChIKey of 5-[(3S)-4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxooxolan-3-yl]oxy-5-oxopentanoic acid?
The InChIKey is HZSGEWUDGXUAQJ-KRTJDGHRSA-N. The full InChI is InChI=1S/C25H38O8/c1-15-7-10-19-24(2,12-11-20(27)25(19,3)14-26)17(15)9-8-16-18(13-32-23(16)31)33-22(30)6-4-5-21(28)29/h16-20,26-27H,1,4-14H2,2-3H3,(H,28,29)/t16?,17-,18-,19+,20-,24+,25+/m1/s1.
What are the key properties of 5-[(3S)-4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxooxolan-3-yl]oxy-5-oxopentanoic acid?
5-[(3S)-4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxooxolan-3-yl]oxy-5-oxopentanoic acid has a molecular weight of 466.57 g/mol, XLogP of 2.85, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxooxolan-3-yl]oxy-5-oxopentanoic acid is sourced from PubChem (CID 52943619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).