(3aR,6R)-7-butyl-6-[2-(1,3-dioxolan-2-yl)ethyl]-3a-methyl-3,4,5,6-tetrahydro-1H-inden-2-one

C19H30O3 — CID 162412578

IUPAC(3aR,6R)-7-butyl-6-[2-(1,3-dioxolan-2-yl)ethyl]-3a-methyl-3,4,5,6-tetrahydro-1H-inden-2-one
SMILESCCCCC1=C2CC(=O)C[C@@]2(C)CC[C@@H]1CCC1OCCO1
InChIInChI=1S/C19H30O3/c1-3-4-5-16-14(6-7-18-21-10-11-22-18)8-9-19(2)13-15(20)12-17(16)19/h14,18H,3-13H2,1-2H3/t14-,19+/m0/s1
InChIKeySRMDKXYZEJZPMS-IFXJQAMLSA-N
MW306.45 g/mol
LogP4.41
Rot. Bonds6

About (3aR,6R)-7-butyl-6-[2-(1,3-dioxolan-2-yl)ethyl]-3a-methyl-3,4,5,6-tetrahydro-1H-inden-2-one

(3aR,6R)-7-butyl-6-[2-(1,3-dioxolan-2-yl)ethyl]-3a-methyl-3,4,5,6-tetrahydro-1H-inden-2-one (PubChem CID 162412578) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (3aR,6R)-7-butyl-6-[2-(1,3-dioxolan-2-yl)ethyl]-3a-methyl-3,4,5,6-tetrahydro-1H-inden-2-one.

Molecular Properties

Compound Name(3aR,6R)-7-butyl-6-[2-(1,3-dioxolan-2-yl)ethyl]-3a-methyl-3,4,5,6-tetrahydro-1H-inden-2-one
PubChem CID162412578
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(3aR,6R)-7-butyl-6-[2-(1,3-dioxolan-2-yl)ethyl]-3a-methyl-3,4,5,6-tetrahydro-1H-inden-2-one
SMILESCCCCC1=C2CC(=O)C[C@@]2(C)CC[C@@H]1CCC1OCCO1
InChIInChI=1S/C19H30O3/c1-3-4-5-16-14(6-7-18-21-10-11-22-18)8-9-19(2)13-15(20)12-17(16)19/h14,18H,3-13H2,1-2H3/t14-,19+/m0/s1
InChIKeySRMDKXYZEJZPMS-IFXJQAMLSA-N
XLogP4.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3aR,6R)-7-butyl-6-[2-(1,3-dioxolan-2-yl)ethyl]-3a-methyl-3,4,5,6-tetrahydro-1H-inden-2-one?
The IUPAC name of (3aR,6R)-7-butyl-6-[2-(1,3-dioxolan-2-yl)ethyl]-3a-methyl-3,4,5,6-tetrahydro-1H-inden-2-one (CID 162412578) is (3aR,6R)-7-butyl-6-[2-(1,3-dioxolan-2-yl)ethyl]-3a-methyl-3,4,5,6-tetrahydro-1H-inden-2-one.
What is the SMILES notation for (3aR,6R)-7-butyl-6-[2-(1,3-dioxolan-2-yl)ethyl]-3a-methyl-3,4,5,6-tetrahydro-1H-inden-2-one?
The canonical SMILES for (3aR,6R)-7-butyl-6-[2-(1,3-dioxolan-2-yl)ethyl]-3a-methyl-3,4,5,6-tetrahydro-1H-inden-2-one is CCCCC1=C2CC(=O)C[C@@]2(C)CC[C@@H]1CCC1OCCO1.
What is the InChIKey of (3aR,6R)-7-butyl-6-[2-(1,3-dioxolan-2-yl)ethyl]-3a-methyl-3,4,5,6-tetrahydro-1H-inden-2-one?
The InChIKey is SRMDKXYZEJZPMS-IFXJQAMLSA-N. The full InChI is InChI=1S/C19H30O3/c1-3-4-5-16-14(6-7-18-21-10-11-22-18)8-9-19(2)13-15(20)12-17(16)19/h14,18H,3-13H2,1-2H3/t14-,19+/m0/s1.
What are the key properties of (3aR,6R)-7-butyl-6-[2-(1,3-dioxolan-2-yl)ethyl]-3a-methyl-3,4,5,6-tetrahydro-1H-inden-2-one?
(3aR,6R)-7-butyl-6-[2-(1,3-dioxolan-2-yl)ethyl]-3a-methyl-3,4,5,6-tetrahydro-1H-inden-2-one has a molecular weight of 306.45 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R)-7-butyl-6-[2-(1,3-dioxolan-2-yl)ethyl]-3a-methyl-3,4,5,6-tetrahydro-1H-inden-2-one is sourced from PubChem (CID 162412578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).