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

C18H30O3 — CID 59153486

IUPAC(1R,3aR,7aR)-1-[(2R)-5-(1,3-dioxolan-2-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESC[C@H](CCCC1OCCO1)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C18H30O3/c1-13(5-3-7-17-20-11-12-21-17)14-8-9-15-16(19)6-4-10-18(14,15)2/h13-15,17H,3-12H2,1-2H3/t13-,14-,15+,18-/m1/s1
InChIKeyRDUCWMLCPKTFCO-ZXFNITATSA-N
MW294.44 g/mol
LogP3.95
Rot. Bonds5

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

(1R,3aR,7aR)-1-[(2R)-5-(1,3-dioxolan-2-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 59153486) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is (1R,3aR,7aR)-1-[(2R)-5-(1,3-dioxolan-2-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1R,3aR,7aR)-1-[(2R)-5-(1,3-dioxolan-2-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID59153486
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name(1R,3aR,7aR)-1-[(2R)-5-(1,3-dioxolan-2-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESC[C@H](CCCC1OCCO1)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C18H30O3/c1-13(5-3-7-17-20-11-12-21-17)14-8-9-15-16(19)6-4-10-18(14,15)2/h13-15,17H,3-12H2,1-2H3/t13-,14-,15+,18-/m1/s1
InChIKeyRDUCWMLCPKTFCO-ZXFNITATSA-N
XLogP3.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,3aR,7aR)-1-[(2R)-5-(1,3-dioxolan-2-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aR)-1-[(2R)-5-(1,3-dioxolan-2-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (1R,3aR,7aR)-1-[(2R)-5-(1,3-dioxolan-2-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 59153486) is (1R,3aR,7aR)-1-[(2R)-5-(1,3-dioxolan-2-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (1R,3aR,7aR)-1-[(2R)-5-(1,3-dioxolan-2-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (1R,3aR,7aR)-1-[(2R)-5-(1,3-dioxolan-2-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is C[C@H](CCCC1OCCO1)[C@H]1CC[C@H]2C(=O)CCC[C@]12C.
What is the InChIKey of (1R,3aR,7aR)-1-[(2R)-5-(1,3-dioxolan-2-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is RDUCWMLCPKTFCO-ZXFNITATSA-N. The full InChI is InChI=1S/C18H30O3/c1-13(5-3-7-17-20-11-12-21-17)14-8-9-15-16(19)6-4-10-18(14,15)2/h13-15,17H,3-12H2,1-2H3/t13-,14-,15+,18-/m1/s1.
What are the key properties of (1R,3aR,7aR)-1-[(2R)-5-(1,3-dioxolan-2-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1R,3aR,7aR)-1-[(2R)-5-(1,3-dioxolan-2-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 294.44 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aR)-1-[(2R)-5-(1,3-dioxolan-2-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 59153486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).