3-methylpentan-3-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate

C29H44O5 — CID 87347138

IUPAC3-methylpentan-3-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate
SMILESC=C1C(=CC=C2CCC[C@]3(C)C([C@H](C)OCC(=O)OC(C)(CC)CC)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C29H44O5/c1-7-28(5,8-2)34-27(32)18-33-20(4)24-13-14-25-21(10-9-15-29(24,25)6)11-12-22-16-23(30)17-26(31)19(22)3/h11-13,20,23,25-26,30-31H,3,7-10,14-18H2,1-2,4-6H3/t20-,23+,25-,26-,29+/m0/s1
InChIKeyCUVAUYRJZSMEBI-PUGACXKFSA-N
MW472.67 g/mol
LogP5.57
Rot. Bonds8

About 3-methylpentan-3-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate

3-methylpentan-3-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate (PubChem CID 87347138) has the molecular formula C29H44O5 and a molecular weight of 472.67 g/mol. Its IUPAC name is 3-methylpentan-3-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate.

Molecular Properties

Compound Name3-methylpentan-3-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate
PubChem CID87347138
Molecular FormulaC29H44O5
Molecular Weight472.67 g/mol
Exact Mass472.32
IUPAC Name3-methylpentan-3-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate
SMILESC=C1C(=CC=C2CCC[C@]3(C)C([C@H](C)OCC(=O)OC(C)(CC)CC)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C29H44O5/c1-7-28(5,8-2)34-27(32)18-33-20(4)24-13-14-25-21(10-9-15-29(24,25)6)11-12-22-16-23(30)17-26(31)19(22)3/h11-13,20,23,25-26,30-31H,3,7-10,14-18H2,1-2,4-6H3/t20-,23+,25-,26-,29+/m0/s1
InChIKeyCUVAUYRJZSMEBI-PUGACXKFSA-N
XLogP5.57
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methylpentan-3-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate with MolForge

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Related Compounds

3-ethylpentan-3-yl 2-[1-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate
CID 87347181
2,3,3-trimethylbutan-2-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate
CID 87346970
2-methylheptan-2-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate
CID 87347145
(1-ethylcyclopentyl) 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate
CID 87347060
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate
CID 87347083
1-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]-3,3-dimethylbutane-2-thione
CID 87347023
3-methylpentan-3-yl 2-[[(4Z)-4-[(2E)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methoxy]acetate
CID 10182940
3-methylpentan-3-yl 2-[1-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate
CID 87347201
tert-butyl (5R)-5-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5S)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hexanoate
CID 71680420
methyl (2S)-2-[1-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]-2-cyclopropylacetate
CID 87347101
tert-butyl 2-[[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methoxy]acetate
CID 87347118
trans-(1R,3S,5Z)-5-[(2E)-2-[(7aS)-1-[(1R)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10297419

Frequently Asked Questions

What is the IUPAC name of 3-methylpentan-3-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate?
The IUPAC name of 3-methylpentan-3-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate (CID 87347138) is 3-methylpentan-3-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate.
What is the SMILES notation for 3-methylpentan-3-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate?
The canonical SMILES for 3-methylpentan-3-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate is C=C1C(=CC=C2CCC[C@]3(C)C([C@H](C)OCC(=O)OC(C)(CC)CC)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of 3-methylpentan-3-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate?
The InChIKey is CUVAUYRJZSMEBI-PUGACXKFSA-N. The full InChI is InChI=1S/C29H44O5/c1-7-28(5,8-2)34-27(32)18-33-20(4)24-13-14-25-21(10-9-15-29(24,25)6)11-12-22-16-23(30)17-26(31)19(22)3/h11-13,20,23,25-26,30-31H,3,7-10,14-18H2,1-2,4-6H3/t20-,23+,25-,26-,29+/m0/s1.
What are the key properties of 3-methylpentan-3-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate?
3-methylpentan-3-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate has a molecular weight of 472.67 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentan-3-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate is sourced from PubChem (CID 87347138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).