(4R)-4-[(2R)-4-[(8R,9S)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]butan-2-yl]-4-methyl-3-propylcyclohex-2-en-1-one

C23H38O3 — CID 121360146

IUPAC(4R)-4-[(2R)-4-[(8R,9S)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]butan-2-yl]-4-methyl-3-propylcyclohex-2-en-1-one
SMILESCCCC1=CC(=O)CC[C@]1(C)[C@H](C)CC[C@@]1(C)[C@H](C)CCC12OCCO2
InChIInChI=1S/C23H38O3/c1-6-7-19-16-20(24)10-11-21(19,4)17(2)8-12-22(5)18(3)9-13-23(22)25-14-15-26-23/h16-18H,6-15H2,1-5H3/t17-,18-,21-,22+/m1/s1
InChIKeyOZVSNLYQVUZVPU-YHBROIRLSA-N
MW362.55 g/mol
LogP5.68
Rot. Bonds6

About (4R)-4-[(2R)-4-[(8R,9S)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]butan-2-yl]-4-methyl-3-propylcyclohex-2-en-1-one

(4R)-4-[(2R)-4-[(8R,9S)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]butan-2-yl]-4-methyl-3-propylcyclohex-2-en-1-one (PubChem CID 121360146) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is (4R)-4-[(2R)-4-[(8R,9S)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]butan-2-yl]-4-methyl-3-propylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R)-4-[(2R)-4-[(8R,9S)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]butan-2-yl]-4-methyl-3-propylcyclohex-2-en-1-one
PubChem CID121360146
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name(4R)-4-[(2R)-4-[(8R,9S)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]butan-2-yl]-4-methyl-3-propylcyclohex-2-en-1-one
SMILESCCCC1=CC(=O)CC[C@]1(C)[C@H](C)CC[C@@]1(C)[C@H](C)CCC12OCCO2
InChIInChI=1S/C23H38O3/c1-6-7-19-16-20(24)10-11-21(19,4)17(2)8-12-22(5)18(3)9-13-23(22)25-14-15-26-23/h16-18H,6-15H2,1-5H3/t17-,18-,21-,22+/m1/s1
InChIKeyOZVSNLYQVUZVPU-YHBROIRLSA-N
XLogP5.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4R)-4-[(2R)-4-[(8R,9S)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]butan-2-yl]-4-methyl-3-propylcyclohex-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2R)-4-[(8R,9S)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]butan-2-yl]-4-methyl-3-propylcyclohex-2-en-1-one?
The IUPAC name of (4R)-4-[(2R)-4-[(8R,9S)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]butan-2-yl]-4-methyl-3-propylcyclohex-2-en-1-one (CID 121360146) is (4R)-4-[(2R)-4-[(8R,9S)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]butan-2-yl]-4-methyl-3-propylcyclohex-2-en-1-one.
What is the SMILES notation for (4R)-4-[(2R)-4-[(8R,9S)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]butan-2-yl]-4-methyl-3-propylcyclohex-2-en-1-one?
The canonical SMILES for (4R)-4-[(2R)-4-[(8R,9S)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]butan-2-yl]-4-methyl-3-propylcyclohex-2-en-1-one is CCCC1=CC(=O)CC[C@]1(C)[C@H](C)CC[C@@]1(C)[C@H](C)CCC12OCCO2.
What is the InChIKey of (4R)-4-[(2R)-4-[(8R,9S)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]butan-2-yl]-4-methyl-3-propylcyclohex-2-en-1-one?
The InChIKey is OZVSNLYQVUZVPU-YHBROIRLSA-N. The full InChI is InChI=1S/C23H38O3/c1-6-7-19-16-20(24)10-11-21(19,4)17(2)8-12-22(5)18(3)9-13-23(22)25-14-15-26-23/h16-18H,6-15H2,1-5H3/t17-,18-,21-,22+/m1/s1.
What are the key properties of (4R)-4-[(2R)-4-[(8R,9S)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]butan-2-yl]-4-methyl-3-propylcyclohex-2-en-1-one?
(4R)-4-[(2R)-4-[(8R,9S)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]butan-2-yl]-4-methyl-3-propylcyclohex-2-en-1-one has a molecular weight of 362.55 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2R)-4-[(8R,9S)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]butan-2-yl]-4-methyl-3-propylcyclohex-2-en-1-one is sourced from PubChem (CID 121360146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).