(4S)-4-methyl-4-[2-[(5S,6R)-2,2,5-trimethyl-6-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]ethyl]cyclohex-2-en-1-one

C22H36O3 — CID 134865436

IUPAC(4S)-4-methyl-4-[2-[(5S,6R)-2,2,5-trimethyl-6-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]ethyl]cyclohex-2-en-1-one
SMILESCC(C)C1CC2OC(C)(C)OC2C[C@]1(C)CC[C@]1(C)C=CC(=O)CC1
InChIInChI=1S/C22H36O3/c1-15(2)17-13-18-19(25-20(3,4)24-18)14-22(17,6)12-11-21(5)9-7-16(23)8-10-21/h7,9,15,17-19H,8,10-14H2,1-6H3/t17?,18?,19?,21-,22+/m1/s1
InChIKeyVGECJTKZPLHPQH-JBFPVPKXSA-N
MW348.53 g/mol
LogP5.28
Rot. Bonds4

About (4S)-4-methyl-4-[2-[(5S,6R)-2,2,5-trimethyl-6-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]ethyl]cyclohex-2-en-1-one

(4S)-4-methyl-4-[2-[(5S,6R)-2,2,5-trimethyl-6-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]ethyl]cyclohex-2-en-1-one (PubChem CID 134865436) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is (4S)-4-methyl-4-[2-[(5S,6R)-2,2,5-trimethyl-6-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]ethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-methyl-4-[2-[(5S,6R)-2,2,5-trimethyl-6-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]ethyl]cyclohex-2-en-1-one
PubChem CID134865436
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name(4S)-4-methyl-4-[2-[(5S,6R)-2,2,5-trimethyl-6-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]ethyl]cyclohex-2-en-1-one
SMILESCC(C)C1CC2OC(C)(C)OC2C[C@]1(C)CC[C@]1(C)C=CC(=O)CC1
InChIInChI=1S/C22H36O3/c1-15(2)17-13-18-19(25-20(3,4)24-18)14-22(17,6)12-11-21(5)9-7-16(23)8-10-21/h7,9,15,17-19H,8,10-14H2,1-6H3/t17?,18?,19?,21-,22+/m1/s1
InChIKeyVGECJTKZPLHPQH-JBFPVPKXSA-N
XLogP5.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S)-4-methyl-4-[2-[(5S,6R)-2,2,5-trimethyl-6-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]ethyl]cyclohex-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-4-[2-[(5S,6R)-2,2,5-trimethyl-6-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]ethyl]cyclohex-2-en-1-one?
The IUPAC name of (4S)-4-methyl-4-[2-[(5S,6R)-2,2,5-trimethyl-6-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]ethyl]cyclohex-2-en-1-one (CID 134865436) is (4S)-4-methyl-4-[2-[(5S,6R)-2,2,5-trimethyl-6-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]ethyl]cyclohex-2-en-1-one.
What is the SMILES notation for (4S)-4-methyl-4-[2-[(5S,6R)-2,2,5-trimethyl-6-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]ethyl]cyclohex-2-en-1-one?
The canonical SMILES for (4S)-4-methyl-4-[2-[(5S,6R)-2,2,5-trimethyl-6-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]ethyl]cyclohex-2-en-1-one is CC(C)C1CC2OC(C)(C)OC2C[C@]1(C)CC[C@]1(C)C=CC(=O)CC1.
What is the InChIKey of (4S)-4-methyl-4-[2-[(5S,6R)-2,2,5-trimethyl-6-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]ethyl]cyclohex-2-en-1-one?
The InChIKey is VGECJTKZPLHPQH-JBFPVPKXSA-N. The full InChI is InChI=1S/C22H36O3/c1-15(2)17-13-18-19(25-20(3,4)24-18)14-22(17,6)12-11-21(5)9-7-16(23)8-10-21/h7,9,15,17-19H,8,10-14H2,1-6H3/t17?,18?,19?,21-,22+/m1/s1.
What are the key properties of (4S)-4-methyl-4-[2-[(5S,6R)-2,2,5-trimethyl-6-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]ethyl]cyclohex-2-en-1-one?
(4S)-4-methyl-4-[2-[(5S,6R)-2,2,5-trimethyl-6-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]ethyl]cyclohex-2-en-1-one has a molecular weight of 348.53 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-4-[2-[(5S,6R)-2,2,5-trimethyl-6-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]ethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 134865436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).