(4E,7aR)-7a-methyl-1-[(E)-6-methylhept-3-en-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methoxy thiohypoiodite

C32H57IOS — CID 143929073

IUPAC(4E,7aR)-7a-methyl-1-[(E)-6-methylhept-3-en-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methoxy thiohypoiodite
SMILESC=C1CCCC/C1=C/C=C1\CCC[C@@]2(C)C1CCC2C(C)/C=C/CC(C)C.CC.CC.COSI
InChIInChI=1S/C27H42.2C2H6.CH3IOS/c1-20(2)10-8-12-22(4)25-17-18-26-24(14-9-19-27(25,26)5)16-15-23-13-7-6-11-21(23)3;2*1-2;1-3-4-2/h8,12,15-16,20,22,25-26H,3,6-7,9-11,13-14,17-19H2,1-2,4-5H3;2*1-2H3;1H3/b12-8+,23-15-,24-16+;;;/t22?,25?,26?,27-;;;/m1.../s1
InChIKeyKSGVTGCDWHXQOU-GSOUVUJYSA-N
MW616.78 g/mol
LogP12.11
Rot. Bonds6

About (4E,7aR)-7a-methyl-1-[(E)-6-methylhept-3-en-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methoxy thiohypoiodite

(4E,7aR)-7a-methyl-1-[(E)-6-methylhept-3-en-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methoxy thiohypoiodite (PubChem CID 143929073) has the molecular formula C32H57IOS and a molecular weight of 616.78 g/mol. Its IUPAC name is (4E,7aR)-7a-methyl-1-[(E)-6-methylhept-3-en-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methoxy thiohypoiodite.

Molecular Properties

Compound Name(4E,7aR)-7a-methyl-1-[(E)-6-methylhept-3-en-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methoxy thiohypoiodite
PubChem CID143929073
Molecular FormulaC32H57IOS
Molecular Weight616.78 g/mol
Exact Mass616.32
IUPAC Name(4E,7aR)-7a-methyl-1-[(E)-6-methylhept-3-en-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methoxy thiohypoiodite
SMILESC=C1CCCC/C1=C/C=C1\CCC[C@@]2(C)C1CCC2C(C)/C=C/CC(C)C.CC.CC.COSI
InChIInChI=1S/C27H42.2C2H6.CH3IOS/c1-20(2)10-8-12-22(4)25-17-18-26-24(14-9-19-27(25,26)5)16-15-23-13-7-6-11-21(23)3;2*1-2;1-3-4-2/h8,12,15-16,20,22,25-26H,3,6-7,9-11,13-14,17-19H2,1-2,4-5H3;2*1-2H3;1H3/b12-8+,23-15-,24-16+;;;/t22?,25?,26?,27-;;;/m1.../s1
InChIKeyKSGVTGCDWHXQOU-GSOUVUJYSA-N
XLogP12.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.78
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,4E,7aR)-1-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-7a-methyl-4-[(2E)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 176858105
(4E)-7a-methyl-1-[(E)-5-methylhex-2-enyl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane
CID 142019823
(1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 24779628
(4E,7aR)-7a-methyl-1-[(E)-5-methylhex-2-enyl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 143647718
(6R)-6-[(4E,7aR)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]heptan-2-ol
CID 143290297
(1R,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;molecular hydrogen
CID 153373254
(1R,3aS,4E,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-[(2Z)-2-[(5S)-5-hydroperoxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene
CID 163080775
5-[2-(3,5-dimethyl-4-methylidenecyclohexylidene)ethylidene]-8a-methyl-1-(6-methylhept-3-en-2-yl)-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 91264175
5-[7a-methyl-4-[2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoic acid
CID 123692044
(4E,7aR)-1-ethyl-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 143647453
trans-(1R,3R)-5-[2-[(1R,3aS,7aR)-1-[(2S,6R)-6-hydroxyhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 90828486
(4E)-7a-methyl-1-(5-methylhexyl)-4-[(2Z)-2-(2-methylidenecycloheptylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 144680786

Frequently Asked Questions

What is the IUPAC name of (4E,7aR)-7a-methyl-1-[(E)-6-methylhept-3-en-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methoxy thiohypoiodite?
The IUPAC name of (4E,7aR)-7a-methyl-1-[(E)-6-methylhept-3-en-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methoxy thiohypoiodite (CID 143929073) is (4E,7aR)-7a-methyl-1-[(E)-6-methylhept-3-en-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methoxy thiohypoiodite.
What is the SMILES notation for (4E,7aR)-7a-methyl-1-[(E)-6-methylhept-3-en-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methoxy thiohypoiodite?
The canonical SMILES for (4E,7aR)-7a-methyl-1-[(E)-6-methylhept-3-en-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methoxy thiohypoiodite is C=C1CCCC/C1=C/C=C1\CCC[C@@]2(C)C1CCC2C(C)/C=C/CC(C)C.CC.CC.COSI.
What is the InChIKey of (4E,7aR)-7a-methyl-1-[(E)-6-methylhept-3-en-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methoxy thiohypoiodite?
The InChIKey is KSGVTGCDWHXQOU-GSOUVUJYSA-N. The full InChI is InChI=1S/C27H42.2C2H6.CH3IOS/c1-20(2)10-8-12-22(4)25-17-18-26-24(14-9-19-27(25,26)5)16-15-23-13-7-6-11-21(23)3;2*1-2;1-3-4-2/h8,12,15-16,20,22,25-26H,3,6-7,9-11,13-14,17-19H2,1-2,4-5H3;2*1-2H3;1H3/b12-8+,23-15-,24-16+;;;/t22?,25?,26?,27-;;;/m1.../s1.
What are the key properties of (4E,7aR)-7a-methyl-1-[(E)-6-methylhept-3-en-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methoxy thiohypoiodite?
(4E,7aR)-7a-methyl-1-[(E)-6-methylhept-3-en-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methoxy thiohypoiodite has a molecular weight of 616.78 g/mol, XLogP of 12.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,7aR)-7a-methyl-1-[(E)-6-methylhept-3-en-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methoxy thiohypoiodite is sourced from PubChem (CID 143929073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).