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

C29H44O4 — CID 71680420

IUPACtert-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
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CCCC(=O)OC(C)(C)C)=CC[C@@H]23)C[C@H](O)C[C@@H]1O
InChIInChI=1S/C29H44O4/c1-19(9-7-11-27(32)33-28(3,4)5)24-14-15-25-21(10-8-16-29(24,25)6)12-13-22-17-23(30)18-26(31)20(22)2/h12-14,19,23,25-26,30-31H,2,7-11,15-18H2,1,3-6H3/b21-12+,22-13-/t19-,23+,25+,26+,29-/m1/s1
InChIKeyIOFZSLNSSKABNF-QSIOEVBISA-N
MW456.67 g/mol
LogP6.20
Rot. Bonds6

About 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

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 (PubChem CID 71680420) has the molecular formula C29H44O4 and a molecular weight of 456.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID71680420
Molecular FormulaC29H44O4
Molecular Weight456.67 g/mol
Exact Mass456.32
IUPAC Nametert-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
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CCCC(=O)OC(C)(C)C)=CC[C@@H]23)C[C@H](O)C[C@@H]1O
InChIInChI=1S/C29H44O4/c1-19(9-7-11-27(32)33-28(3,4)5)24-14-15-25-21(10-8-16-29(24,25)6)12-13-22-17-23(30)18-26(31)20(22)2/h12-14,19,23,25-26,30-31H,2,7-11,15-18H2,1,3-6H3/b21-12+,22-13-/t19-,23+,25+,26+,29-/m1/s1
InChIKeyIOFZSLNSSKABNF-QSIOEVBISA-N
XLogP6.20
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,3S,5Z)-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 59887784
trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-methyliminooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 58581983
trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-nitrosooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90736399
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-8-hydroxy-8-methylnon-6-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 24779630
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-4-(2,2-dimethylpropoxy)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 89059376
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-methyliminooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-methyliminooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R,6E)-6-methoxyimino-7,7-dimethyloctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 172918141
[(1S,3Z,5R)-5-hydroxy-3-[(2E)-2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] octadecanoate
CID 10233601
trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-4-(1-tert-butylsulfonylcyclobutyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91509259
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
trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91440262
trans-(1S,3R)-5-[2-[(3aS,7aS)-1-[(2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90796374
trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-4-tert-butylsulfonyl-4,4-difluorobutan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91171192

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CCCC(=O)OC(C)(C)C)=CC[C@@H]23)C[C@H](O)C[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is IOFZSLNSSKABNF-QSIOEVBISA-N. The full InChI is InChI=1S/C29H44O4/c1-19(9-7-11-27(32)33-28(3,4)5)24-14-15-25-21(10-8-16-29(24,25)6)12-13-22-17-23(30)18-26(31)20(22)2/h12-14,19,23,25-26,30-31H,2,7-11,15-18H2,1,3-6H3/b21-12+,22-13-/t19-,23+,25+,26+,29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 456.67 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71680420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).