1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C20H34O3 — CID 58672946

IUPAC1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCOCOC(C)(C)C/C=C/[C@@H](C)C1CCC2C(=O)CCCC21C
InChIInChI=1S/C20H34O3/c1-15(8-6-12-19(2,3)23-14-22-5)16-10-11-17-18(21)9-7-13-20(16,17)4/h6,8,15-17H,7,9-14H2,1-5H3/b8-6+/t15-,16?,17?,20?/m1/s1
InChIKeySZHXJAWGQOHONB-YIJRSGFHSA-N
MW322.49 g/mol
LogP4.75
Rot. Bonds7

About 1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 58672946) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID58672946
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCOCOC(C)(C)C/C=C/[C@@H](C)C1CCC2C(=O)CCCC21C
InChIInChI=1S/C20H34O3/c1-15(8-6-12-19(2,3)23-14-22-5)16-10-11-17-18(21)9-7-13-20(16,17)4/h6,8,15-17H,7,9-14H2,1-5H3/b8-6+/t15-,16?,17?,20?/m1/s1
InChIKeySZHXJAWGQOHONB-YIJRSGFHSA-N
XLogP4.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,3aR,7aR)-1-[(E,2S)-6-methoxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58221246
1-[(2R,3E,5E)-7-ethyl-7-methylnona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58673026
(1R,3aS,7aS)-1-[5-(2-ethyl-2-hydroxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 57111588
(1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-5,6,6-trimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 160694280
(1R,3aR,7aR)-1-[(2R,3E,5E)-6-tert-butylsulfonylhexa-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 12020618
(1S,2'R,3aR,7aS)-2'-[(Z)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[2,3,3a,5,6,7-hexahydroindene-1,1'-cyclopropane]-4-one
CID 16742816
(1R,3aR,7aR)-1-[(E)-5-(2-ethyl-2-trimethylsilyloxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 67681989
2-[(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexylidene]acetonitrile;tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(isocyanomethylidene)-5-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl]oxy-dimethylsilane;trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-one
CID 159094095
(7aR)-1-(1,1-dimethoxypropan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 171037022
(1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59153470
(7aR)-1-[(2R)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 54187948
(7aR)-1-butan-2-yl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58846976

Frequently Asked Questions

What is the IUPAC name of 1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of 1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 58672946) is 1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for 1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for 1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is COCOC(C)(C)C/C=C/[C@@H](C)C1CCC2C(=O)CCCC21C.
What is the InChIKey of 1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is SZHXJAWGQOHONB-YIJRSGFHSA-N. The full InChI is InChI=1S/C20H34O3/c1-15(8-6-12-19(2,3)23-14-22-5)16-10-11-17-18(21)9-7-13-20(16,17)4/h6,8,15-17H,7,9-14H2,1-5H3/b8-6+/t15-,16?,17?,20?/m1/s1.
What are the key properties of 1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 322.49 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 58672946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).