(3S,6R)-6-[(1R,4E,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylideneheptanoic acid

C20H31IO2 — CID 142927636

IUPAC(3S,6R)-6-[(1R,4E,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylideneheptanoic acid
SMILESC=C(C(=O)O)[C@@H](C)CC[C@@H](C)[C@H]1CCC2/C(=C/I)CCC[C@@]21C
InChIInChI=1S/C20H31IO2/c1-13(15(3)19(22)23)7-8-14(2)17-9-10-18-16(12-21)6-5-11-20(17,18)4/h12-14,17-18H,3,5-11H2,1-2,4H3,(H,22,23)/b16-12+/t13-,14+,17+,18?,20+/m0/s1
InChIKeyIGSQVFWKOMAZDH-WWPJCLIXSA-N
MW430.37 g/mol
LogP6.21
Rot. Bonds6

About (3S,6R)-6-[(1R,4E,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylideneheptanoic acid

(3S,6R)-6-[(1R,4E,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylideneheptanoic acid (PubChem CID 142927636) has the molecular formula C20H31IO2 and a molecular weight of 430.37 g/mol. Its IUPAC name is (3S,6R)-6-[(1R,4E,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylideneheptanoic acid.

Molecular Properties

Compound Name(3S,6R)-6-[(1R,4E,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylideneheptanoic acid
PubChem CID142927636
Molecular FormulaC20H31IO2
Molecular Weight430.37 g/mol
Exact Mass430.14
IUPAC Name(3S,6R)-6-[(1R,4E,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylideneheptanoic acid
SMILESC=C(C(=O)O)[C@@H](C)CC[C@@H](C)[C@H]1CCC2/C(=C/I)CCC[C@@]21C
InChIInChI=1S/C20H31IO2/c1-13(15(3)19(22)23)7-8-14(2)17-9-10-18-16(12-21)6-5-11-20(17,18)4/h12-14,17-18H,3,5-11H2,1-2,4H3,(H,22,23)/b16-12+/t13-,14+,17+,18?,20+/m0/s1
InChIKeyIGSQVFWKOMAZDH-WWPJCLIXSA-N
XLogP6.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.37
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3S,6R)-6-[(1R,4E,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylideneheptanoic 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

(3S)-5-[(3R)-3-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-hydroxy-3-methylfuran-2-one
CID 57190145
(3R)-5-[(3R)-3-[(1R,7aS)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-hydroxy-3-methylfuran-2-one
CID 70216068
(4R)-4-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanal
CID 54226923
(4E)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-4-propylidene-2,3,3a,5,6,7-hexahydro-1H-indene
CID 142233136
(1R,4S)-4-[(2R)-2-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-ol
CID 57020646
(3S,5R)-5-[(2R)-2-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methyloxolan-2-one
CID 70216088
(1R,3aR,4Z,7aR)-4-(bromomethylidene)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 177463192
(2E)-2-[(1R,3aS,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol
CID 59761068
5-[7a-methyl-4-[2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoic acid
CID 123692044
(6R)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 91126764
(6S)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 90787147
(2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-tert-butyl-3-dimethylsilyloxy-2-methylheptanoic acid
CID 173275145

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-[(1R,4E,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylideneheptanoic acid?
The IUPAC name of (3S,6R)-6-[(1R,4E,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylideneheptanoic acid (CID 142927636) is (3S,6R)-6-[(1R,4E,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylideneheptanoic acid.
What is the SMILES notation for (3S,6R)-6-[(1R,4E,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylideneheptanoic acid?
The canonical SMILES for (3S,6R)-6-[(1R,4E,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylideneheptanoic acid is C=C(C(=O)O)[C@@H](C)CC[C@@H](C)[C@H]1CCC2/C(=C/I)CCC[C@@]21C.
What is the InChIKey of (3S,6R)-6-[(1R,4E,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylideneheptanoic acid?
The InChIKey is IGSQVFWKOMAZDH-WWPJCLIXSA-N. The full InChI is InChI=1S/C20H31IO2/c1-13(15(3)19(22)23)7-8-14(2)17-9-10-18-16(12-21)6-5-11-20(17,18)4/h12-14,17-18H,3,5-11H2,1-2,4H3,(H,22,23)/b16-12+/t13-,14+,17+,18?,20+/m0/s1.
What are the key properties of (3S,6R)-6-[(1R,4E,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylideneheptanoic acid?
(3S,6R)-6-[(1R,4E,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylideneheptanoic acid has a molecular weight of 430.37 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-[(1R,4E,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylideneheptanoic acid is sourced from PubChem (CID 142927636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).