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

C27H38O5 — CID 87347101

IUPACmethyl (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
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)C(C(C)O[C@H](C(=O)OC)C4CC4)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C27H38O5/c1-16-20(14-21(28)15-24(16)29)10-7-18-6-5-13-27(3)22(11-12-23(18)27)17(2)32-25(19-8-9-19)26(30)31-4/h7,10-11,17,19,21,23-25,28-29H,1,5-6,8-9,12-15H2,2-4H3/b18-7+,20-10-/t17?,21-,23+,24+,25+,27-/m1/s1
InChIKeyNKKWTQTUZDVEJA-PCPFQFFBSA-N
MW442.60 g/mol
LogP4.40
Rot. Bonds6

About 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

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 (PubChem CID 87347101) has the molecular formula C27H38O5 and a molecular weight of 442.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID87347101
Molecular FormulaC27H38O5
Molecular Weight442.60 g/mol
Exact Mass442.27
IUPAC Namemethyl (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
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)C(C(C)O[C@H](C(=O)OC)C4CC4)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C27H38O5/c1-16-20(14-21(28)15-24(16)29)10-7-18-6-5-13-27(3)22(11-12-23(18)27)17(2)32-25(19-8-9-19)26(30)31-4/h7,10-11,17,19,21,23-25,28-29H,1,5-6,8-9,12-15H2,2-4H3/b18-7+,20-10-/t17?,21-,23+,24+,25+,27-/m1/s1
InChIKeyNKKWTQTUZDVEJA-PCPFQFFBSA-N
XLogP4.40
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
(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
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
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
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
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-(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1/C(=C\C=C2/CCC[C@]3(C)C(C(C)O[C@H](C(=O)OC)C4CC4)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is NKKWTQTUZDVEJA-PCPFQFFBSA-N. The full InChI is InChI=1S/C27H38O5/c1-16-20(14-21(28)15-24(16)29)10-7-18-6-5-13-27(3)22(11-12-23(18)27)17(2)32-25(19-8-9-19)26(30)31-4/h7,10-11,17,19,21,23-25,28-29H,1,5-6,8-9,12-15H2,2-4H3/b18-7+,20-10-/t17?,21-,23+,24+,25+,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 442.60 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87347101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).