(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

C20H28O4 — CID 153280902

IUPAC(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
SMILESC=C[C@](C)(CC(=O)[C@@]1(C)C2=C(CCC2=O)CC[C@H]1C)C1OCCO1
InChIInChI=1S/C20H28O4/c1-5-19(3,18-23-10-11-24-18)12-16(22)20(4)13(2)6-7-14-8-9-15(21)17(14)20/h5,13,18H,1,6-12H2,2-4H3/t13-,19-,20+/m1/s1
InChIKeyPZCIRTAIMRSCKY-GBLZOACLSA-N
MW332.44 g/mol
LogP3.61
Rot. Bonds5

About (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

(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 (PubChem CID 153280902) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153280902
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(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
SMILESC=C[C@](C)(CC(=O)[C@@]1(C)C2=C(CCC2=O)CC[C@H]1C)C1OCCO1
InChIInChI=1S/C20H28O4/c1-5-19(3,18-23-10-11-24-18)12-16(22)20(4)13(2)6-7-14-8-9-15(21)17(14)20/h5,13,18H,1,6-12H2,2-4H3/t13-,19-,20+/m1/s1
InChIKeyPZCIRTAIMRSCKY-GBLZOACLSA-N
XLogP3.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@](C)(CC(=O)[C@@]1(C)C2=C(CCC2=O)CC[C@H]1C)C1OCCO1.
What is the InChIKey of (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?
The InChIKey is PZCIRTAIMRSCKY-GBLZOACLSA-N. The full InChI is InChI=1S/C20H28O4/c1-5-19(3,18-23-10-11-24-18)12-16(22)20(4)13(2)6-7-14-8-9-15(21)17(14)20/h5,13,18H,1,6-12H2,2-4H3/t13-,19-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 332.44 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 153280902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).