3-[[(2S,4aS,5R,8aS)-1,1,4a,6-tetramethyl-5-[(E)-3-methyl-5-[(3S)-3-methylpentanoyl]oxypent-3-enyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-yl]oxy]-3-oxopropanoic acid

C29H46O6 — CID 162963458

IUPAC3-[[(2S,4aS,5R,8aS)-1,1,4a,6-tetramethyl-5-[(E)-3-methyl-5-[(3S)-3-methylpentanoyl]oxypent-3-enyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-yl]oxy]-3-oxopropanoic acid
SMILESCC[C@H](C)CC(=O)OC/C=C(\C)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)[C@@H](OC(=O)CC(=O)O)CC[C@@]12C
InChIInChI=1S/C29H46O6/c1-8-19(2)17-26(32)34-16-14-20(3)9-11-22-21(4)10-12-23-28(5,6)24(13-15-29(22,23)7)35-27(33)18-25(30)31/h10,14,19,22-24H,8-9,11-13,15-18H2,1-7H3,(H,30,31)/b20-14+/t19-,22+,23+,24-,29-/m0/s1
InChIKeyLNTHUFPQIZBBTI-HKELCPACSA-N
MW490.68 g/mol
LogP6.49
Rot. Bonds11

About 3-[[(2S,4aS,5R,8aS)-1,1,4a,6-tetramethyl-5-[(E)-3-methyl-5-[(3S)-3-methylpentanoyl]oxypent-3-enyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-yl]oxy]-3-oxopropanoic acid

3-[[(2S,4aS,5R,8aS)-1,1,4a,6-tetramethyl-5-[(E)-3-methyl-5-[(3S)-3-methylpentanoyl]oxypent-3-enyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-yl]oxy]-3-oxopropanoic acid (PubChem CID 162963458) has the molecular formula C29H46O6 and a molecular weight of 490.68 g/mol. Its IUPAC name is 3-[[(2S,4aS,5R,8aS)-1,1,4a,6-tetramethyl-5-[(E)-3-methyl-5-[(3S)-3-methylpentanoyl]oxypent-3-enyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-yl]oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(2S,4aS,5R,8aS)-1,1,4a,6-tetramethyl-5-[(E)-3-methyl-5-[(3S)-3-methylpentanoyl]oxypent-3-enyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-yl]oxy]-3-oxopropanoic acid
PubChem CID162963458
Molecular FormulaC29H46O6
Molecular Weight490.68 g/mol
Exact Mass490.33
IUPAC Name3-[[(2S,4aS,5R,8aS)-1,1,4a,6-tetramethyl-5-[(E)-3-methyl-5-[(3S)-3-methylpentanoyl]oxypent-3-enyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-yl]oxy]-3-oxopropanoic acid
SMILESCC[C@H](C)CC(=O)OC/C=C(\C)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)[C@@H](OC(=O)CC(=O)O)CC[C@@]12C
InChIInChI=1S/C29H46O6/c1-8-19(2)17-26(32)34-16-14-20(3)9-11-22-21(4)10-12-23-28(5,6)24(13-15-29(22,23)7)35-27(33)18-25(30)31/h10,14,19,22-24H,8-9,11-13,15-18H2,1-7H3,(H,30,31)/b20-14+/t19-,22+,23+,24-,29-/m0/s1
InChIKeyLNTHUFPQIZBBTI-HKELCPACSA-N
XLogP6.49
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[[(2S,4aS,5R,8aS)-1,1,4a,6-tetramethyl-5-[(E)-3-methyl-5-[(3S)-3-methylpentanoyl]oxypent-3-enyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-yl]oxy]-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] 3-methylbutanoate
CID 162876763
5-(6-acetyloxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enoic acid
CID 162991598
5-[5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enoxy]-4-methylpentan-2-one
CID 163105562
(2S,4aR,5R,8aS)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
CID 163092020
methyl 5-[(1S,4aR,6R,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 23983742
(1S,4aR,5S,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a,6-trimethyl-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid
CID 162666274
methyl 5-[6-hydroxy-2,5,5,8a-tetramethyl-7-(3-methylbut-2-enoyloxy)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 163085652
(Z)-8-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-6-methyloct-5-en-2-one
CID 91659268
8-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-one
CID 7075679
methyl (3S)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 14264209
(2S,4aR,5S,8aR)-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
CID 162882007
(2S,4aR)-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
CID 5320666

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4aS,5R,8aS)-1,1,4a,6-tetramethyl-5-[(E)-3-methyl-5-[(3S)-3-methylpentanoyl]oxypent-3-enyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-yl]oxy]-3-oxopropanoic acid?
The IUPAC name of 3-[[(2S,4aS,5R,8aS)-1,1,4a,6-tetramethyl-5-[(E)-3-methyl-5-[(3S)-3-methylpentanoyl]oxypent-3-enyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-yl]oxy]-3-oxopropanoic acid (CID 162963458) is 3-[[(2S,4aS,5R,8aS)-1,1,4a,6-tetramethyl-5-[(E)-3-methyl-5-[(3S)-3-methylpentanoyl]oxypent-3-enyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-yl]oxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[(2S,4aS,5R,8aS)-1,1,4a,6-tetramethyl-5-[(E)-3-methyl-5-[(3S)-3-methylpentanoyl]oxypent-3-enyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-yl]oxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[[(2S,4aS,5R,8aS)-1,1,4a,6-tetramethyl-5-[(E)-3-methyl-5-[(3S)-3-methylpentanoyl]oxypent-3-enyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-yl]oxy]-3-oxopropanoic acid is CC[C@H](C)CC(=O)OC/C=C(\C)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)[C@@H](OC(=O)CC(=O)O)CC[C@@]12C.
What is the InChIKey of 3-[[(2S,4aS,5R,8aS)-1,1,4a,6-tetramethyl-5-[(E)-3-methyl-5-[(3S)-3-methylpentanoyl]oxypent-3-enyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-yl]oxy]-3-oxopropanoic acid?
The InChIKey is LNTHUFPQIZBBTI-HKELCPACSA-N. The full InChI is InChI=1S/C29H46O6/c1-8-19(2)17-26(32)34-16-14-20(3)9-11-22-21(4)10-12-23-28(5,6)24(13-15-29(22,23)7)35-27(33)18-25(30)31/h10,14,19,22-24H,8-9,11-13,15-18H2,1-7H3,(H,30,31)/b20-14+/t19-,22+,23+,24-,29-/m0/s1.
What are the key properties of 3-[[(2S,4aS,5R,8aS)-1,1,4a,6-tetramethyl-5-[(E)-3-methyl-5-[(3S)-3-methylpentanoyl]oxypent-3-enyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-yl]oxy]-3-oxopropanoic acid?
3-[[(2S,4aS,5R,8aS)-1,1,4a,6-tetramethyl-5-[(E)-3-methyl-5-[(3S)-3-methylpentanoyl]oxypent-3-enyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-yl]oxy]-3-oxopropanoic acid has a molecular weight of 490.68 g/mol, XLogP of 6.49, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4aS,5R,8aS)-1,1,4a,6-tetramethyl-5-[(E)-3-methyl-5-[(3S)-3-methylpentanoyl]oxypent-3-enyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-yl]oxy]-3-oxopropanoic acid is sourced from PubChem (CID 162963458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).