(3S)-5-[(1S,4aR,5R,8aR)-5-(3-carboxypropanoyloxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid

C24H38O6 — CID 163049425

IUPAC(3S)-5-[(1S,4aR,5R,8aR)-5-(3-carboxypropanoyloxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
SMILESCC1=CC[C@H]2[C@](C)(COC(=O)CCC(=O)O)CCC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)O
InChIInChI=1S/C24H38O6/c1-16(14-21(27)28)6-8-18-17(2)7-9-19-23(3,12-5-13-24(18,19)4)15-30-22(29)11-10-20(25)26/h7,16,18-19H,5-6,8-15H2,1-4H3,(H,25,26)(H,27,28)/t16-,18-,19-,23-,24+/m0/s1
InChIKeyBSSGYOHVEPJDRQ-ZYNTZZCOSA-N
MW422.56 g/mol
LogP5.06
Rot. Bonds10

About (3S)-5-[(1S,4aR,5R,8aR)-5-(3-carboxypropanoyloxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid

(3S)-5-[(1S,4aR,5R,8aR)-5-(3-carboxypropanoyloxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid (PubChem CID 163049425) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is (3S)-5-[(1S,4aR,5R,8aR)-5-(3-carboxypropanoyloxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(3S)-5-[(1S,4aR,5R,8aR)-5-(3-carboxypropanoyloxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
PubChem CID163049425
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Name(3S)-5-[(1S,4aR,5R,8aR)-5-(3-carboxypropanoyloxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
SMILESCC1=CC[C@H]2[C@](C)(COC(=O)CCC(=O)O)CCC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)O
InChIInChI=1S/C24H38O6/c1-16(14-21(27)28)6-8-18-17(2)7-9-19-23(3,12-5-13-24(18,19)4)15-30-22(29)11-10-20(25)26/h7,16,18-19H,5-6,8-15H2,1-4H3,(H,25,26)(H,27,28)/t16-,18-,19-,23-,24+/m0/s1
InChIKeyBSSGYOHVEPJDRQ-ZYNTZZCOSA-N
XLogP5.06
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.56
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(1S,4aR,5R,8aR)-5-(3-carboxypropanoyloxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The IUPAC name of (3S)-5-[(1S,4aR,5R,8aR)-5-(3-carboxypropanoyloxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid (CID 163049425) is (3S)-5-[(1S,4aR,5R,8aR)-5-(3-carboxypropanoyloxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid.
What is the SMILES notation for (3S)-5-[(1S,4aR,5R,8aR)-5-(3-carboxypropanoyloxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The canonical SMILES for (3S)-5-[(1S,4aR,5R,8aR)-5-(3-carboxypropanoyloxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid is CC1=CC[C@H]2[C@](C)(COC(=O)CCC(=O)O)CCC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)O.
What is the InChIKey of (3S)-5-[(1S,4aR,5R,8aR)-5-(3-carboxypropanoyloxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The InChIKey is BSSGYOHVEPJDRQ-ZYNTZZCOSA-N. The full InChI is InChI=1S/C24H38O6/c1-16(14-21(27)28)6-8-18-17(2)7-9-19-23(3,12-5-13-24(18,19)4)15-30-22(29)11-10-20(25)26/h7,16,18-19H,5-6,8-15H2,1-4H3,(H,25,26)(H,27,28)/t16-,18-,19-,23-,24+/m0/s1.
What are the key properties of (3S)-5-[(1S,4aR,5R,8aR)-5-(3-carboxypropanoyloxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
(3S)-5-[(1S,4aR,5R,8aR)-5-(3-carboxypropanoyloxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid has a molecular weight of 422.56 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[(1S,4aR,5R,8aR)-5-(3-carboxypropanoyloxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 163049425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).