(6R,7R)-7-[(1R,3S)-3-ethenyl-1-(methoxymethoxy)-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one

C22H34O4 — CID 14020837

IUPAC(6R,7R)-7-[(1R,3S)-3-ethenyl-1-(methoxymethoxy)-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one
SMILESC=C[C@](C)(C[C@@H](OCOC)[C@@]1(C)C2=C(CCC2=O)CC[C@H]1C)C(=O)CC
InChIInChI=1S/C22H34O4/c1-7-18(24)21(4,8-2)13-19(26-14-25-6)22(5)15(3)9-10-16-11-12-17(23)20(16)22/h8,15,19H,2,7,9-14H2,1,3-6H3/t15-,19-,21-,22+/m1/s1
InChIKeyXPNSIXPLFJYLIN-PYYHNFOQSA-N
MW362.51 g/mol
LogP4.63
Rot. Bonds9

About (6R,7R)-7-[(1R,3S)-3-ethenyl-1-(methoxymethoxy)-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one

(6R,7R)-7-[(1R,3S)-3-ethenyl-1-(methoxymethoxy)-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one (PubChem CID 14020837) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (6R,7R)-7-[(1R,3S)-3-ethenyl-1-(methoxymethoxy)-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one.

Molecular Properties

Compound Name(6R,7R)-7-[(1R,3S)-3-ethenyl-1-(methoxymethoxy)-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one
PubChem CID14020837
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(6R,7R)-7-[(1R,3S)-3-ethenyl-1-(methoxymethoxy)-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one
SMILESC=C[C@](C)(C[C@@H](OCOC)[C@@]1(C)C2=C(CCC2=O)CC[C@H]1C)C(=O)CC
InChIInChI=1S/C22H34O4/c1-7-18(24)21(4,8-2)13-19(26-14-25-6)22(5)15(3)9-10-16-11-12-17(23)20(16)22/h8,15,19H,2,7,9-14H2,1,3-6H3/t15-,19-,21-,22+/m1/s1
InChIKeyXPNSIXPLFJYLIN-PYYHNFOQSA-N
XLogP4.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6R,7R)-7-[(1R,3S)-3-ethenyl-1-(methoxymethoxy)-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one with MolForge

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Related Compounds

5-(6,7-dimethyl-1-oxo-3,4,5,6-tetrahydro-2H-inden-3a-yl)-3-ethenyl-4-(methoxymethoxy)-3-methylhex-5-enal
CID 134961558
3-[(1R,7R,7aR)-7-(methoxymethoxy)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-1H-inden-1-yl]propanal
CID 53341829
(5S,10S,13R,14S)-10-(methoxymethoxymethyl)-13-methyl-4,5,6,11,12,14-hexahydro-3H-cyclopenta[a]phenanthrene-7,15-dione
CID 162410328
(6R)-3a-[(3R,4S)-4-(2-deuterio-2-oxoethyl)-3-(methoxymethoxy)-4-methylhexa-1,5-dien-2-yl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one
CID 141653806
(3aS,6R)-3a-[(3R,4S)-4-(2-deuterio-2-oxoethyl)-3-(methoxymethoxy)-4-methylhexa-1,5-dien-2-yl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one
CID 141653816
(3S,4R)-5-[(3aS,6R)-6,7-dimethyl-1-oxo-3,4,5,6-tetrahydro-2H-inden-3a-yl]-3-ethenyl-4-(methoxymethoxy)-3-methylhex-5-enal
CID 141653823
(6R,7R)-7-[3-(1,3-dioxolan-2-yl)-3-methylpent-4-enoyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one
CID 146260844
(6R,7R)-7-[(3S)-3-(1,3-dioxolan-2-yl)-3-methylpent-4-enoyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one
CID 153280902
3a-[4-ethenyl-3-(methoxymethoxy)-4-methylhepta-1,6-dien-2-yl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one
CID 161846207
(4R)-4-[(4Z,5S,7aR)-5,7a-dimethyl-4-(2-oxoethylidene)-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]-4-(methoxymethoxy)butanal
CID 10784889
(1R,2S,3S)-2-(methoxymethoxy)-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-4,7,11-trien-9-one
CID 10870817
(6R,7R)-7-[(1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one
CID 14020820

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[(1R,3S)-3-ethenyl-1-(methoxymethoxy)-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one?
The IUPAC name of (6R,7R)-7-[(1R,3S)-3-ethenyl-1-(methoxymethoxy)-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one (CID 14020837) is (6R,7R)-7-[(1R,3S)-3-ethenyl-1-(methoxymethoxy)-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one.
What is the SMILES notation for (6R,7R)-7-[(1R,3S)-3-ethenyl-1-(methoxymethoxy)-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one?
The canonical SMILES for (6R,7R)-7-[(1R,3S)-3-ethenyl-1-(methoxymethoxy)-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one is C=C[C@](C)(C[C@@H](OCOC)[C@@]1(C)C2=C(CCC2=O)CC[C@H]1C)C(=O)CC.
What is the InChIKey of (6R,7R)-7-[(1R,3S)-3-ethenyl-1-(methoxymethoxy)-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one?
The InChIKey is XPNSIXPLFJYLIN-PYYHNFOQSA-N. The full InChI is InChI=1S/C22H34O4/c1-7-18(24)21(4,8-2)13-19(26-14-25-6)22(5)15(3)9-10-16-11-12-17(23)20(16)22/h8,15,19H,2,7,9-14H2,1,3-6H3/t15-,19-,21-,22+/m1/s1.
What are the key properties of (6R,7R)-7-[(1R,3S)-3-ethenyl-1-(methoxymethoxy)-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one?
(6R,7R)-7-[(1R,3S)-3-ethenyl-1-(methoxymethoxy)-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one has a molecular weight of 362.51 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-[(1R,3S)-3-ethenyl-1-(methoxymethoxy)-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one is sourced from PubChem (CID 14020837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).