(3aS,6R)-3a-[(3R,4R)-4-ethenyl-3-(methoxymethoxy)-4-methyl-6-oxohept-1-en-2-yl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one

C23H34O4 — CID 159817430

IUPAC(3aS,6R)-3a-[(3R,4R)-4-ethenyl-3-(methoxymethoxy)-4-methyl-6-oxohept-1-en-2-yl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one
SMILESC=C[C@@](C)(CC(C)=O)[C@@H](OCOC)C(=C)[C@]12CCC(=O)C1=C(C)[C@H](C)CC2
InChIInChI=1S/C23H34O4/c1-8-22(6,13-16(3)24)21(27-14-26-7)18(5)23-11-9-15(2)17(4)20(23)19(25)10-12-23/h8,15,21H,1,5,9-14H2,2-4,6-7H3/t15-,21+,22+,23+/m1/s1
InChIKeyTWCKNTHBXIDXEB-RVMZHNTDSA-N
MW374.52 g/mol
LogP4.80
Rot. Bonds9

About (3aS,6R)-3a-[(3R,4R)-4-ethenyl-3-(methoxymethoxy)-4-methyl-6-oxohept-1-en-2-yl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one

(3aS,6R)-3a-[(3R,4R)-4-ethenyl-3-(methoxymethoxy)-4-methyl-6-oxohept-1-en-2-yl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one (PubChem CID 159817430) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is (3aS,6R)-3a-[(3R,4R)-4-ethenyl-3-(methoxymethoxy)-4-methyl-6-oxohept-1-en-2-yl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one.

Molecular Properties

Compound Name(3aS,6R)-3a-[(3R,4R)-4-ethenyl-3-(methoxymethoxy)-4-methyl-6-oxohept-1-en-2-yl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one
PubChem CID159817430
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name(3aS,6R)-3a-[(3R,4R)-4-ethenyl-3-(methoxymethoxy)-4-methyl-6-oxohept-1-en-2-yl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one
SMILESC=C[C@@](C)(CC(C)=O)[C@@H](OCOC)C(=C)[C@]12CCC(=O)C1=C(C)[C@H](C)CC2
InChIInChI=1S/C23H34O4/c1-8-22(6,13-16(3)24)21(27-14-26-7)18(5)23-11-9-15(2)17(4)20(23)19(25)10-12-23/h8,15,21H,1,5,9-14H2,2-4,6-7H3/t15-,21+,22+,23+/m1/s1
InChIKeyTWCKNTHBXIDXEB-RVMZHNTDSA-N
XLogP4.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 54.80
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'}

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Related Compounds

(1R,3S,6Z,10R,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-6,13-diene-5,12,15-trione
CID 166635341
(1S,7aS)-1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 42605198
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
(1R,3S,10R,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-6,13-diene-5,12,15-trione
CID 172016219
(4R)-4-(methoxymethoxymethyl)-4-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]cyclopent-2-en-1-one
CID 11462310
1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 74818074
1-[1-[(5S)-5-(methoxymethoxy)cyclohexen-1-yl]cyclopentyl]pentan-1-one
CID 134231806
(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,4R)-4-(2-hydroxyethyl)-3-(methoxymethoxy)-4-methylhexa-1,5-dien-2-yl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one
CID 141653807
(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
3a-[4-(2-hydroxyethyl)-3-(methoxymethoxy)-4-methylhexa-1,5-dien-2-yl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one
CID 141653827

Frequently Asked Questions

What is the IUPAC name of (3aS,6R)-3a-[(3R,4R)-4-ethenyl-3-(methoxymethoxy)-4-methyl-6-oxohept-1-en-2-yl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one?
The IUPAC name of (3aS,6R)-3a-[(3R,4R)-4-ethenyl-3-(methoxymethoxy)-4-methyl-6-oxohept-1-en-2-yl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one (CID 159817430) is (3aS,6R)-3a-[(3R,4R)-4-ethenyl-3-(methoxymethoxy)-4-methyl-6-oxohept-1-en-2-yl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one.
What is the SMILES notation for (3aS,6R)-3a-[(3R,4R)-4-ethenyl-3-(methoxymethoxy)-4-methyl-6-oxohept-1-en-2-yl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one?
The canonical SMILES for (3aS,6R)-3a-[(3R,4R)-4-ethenyl-3-(methoxymethoxy)-4-methyl-6-oxohept-1-en-2-yl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one is C=C[C@@](C)(CC(C)=O)[C@@H](OCOC)C(=C)[C@]12CCC(=O)C1=C(C)[C@H](C)CC2.
What is the InChIKey of (3aS,6R)-3a-[(3R,4R)-4-ethenyl-3-(methoxymethoxy)-4-methyl-6-oxohept-1-en-2-yl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one?
The InChIKey is TWCKNTHBXIDXEB-RVMZHNTDSA-N. The full InChI is InChI=1S/C23H34O4/c1-8-22(6,13-16(3)24)21(27-14-26-7)18(5)23-11-9-15(2)17(4)20(23)19(25)10-12-23/h8,15,21H,1,5,9-14H2,2-4,6-7H3/t15-,21+,22+,23+/m1/s1.
What are the key properties of (3aS,6R)-3a-[(3R,4R)-4-ethenyl-3-(methoxymethoxy)-4-methyl-6-oxohept-1-en-2-yl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one?
(3aS,6R)-3a-[(3R,4R)-4-ethenyl-3-(methoxymethoxy)-4-methyl-6-oxohept-1-en-2-yl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one has a molecular weight of 374.52 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R)-3a-[(3R,4R)-4-ethenyl-3-(methoxymethoxy)-4-methyl-6-oxohept-1-en-2-yl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one is sourced from PubChem (CID 159817430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).