(3aS,3bR,6aS,7aR)-6a-(5,5-dimethyl-1,3-dioxan-2-yl)-3a,3b,4,6,7,7a-hexahydro-3H-cyclopenta[a]pentalen-5-one

C17H24O3 — CID 11747823

IUPAC(3aS,3bR,6aS,7aR)-6a-(5,5-dimethyl-1,3-dioxan-2-yl)-3a,3b,4,6,7,7a-hexahydro-3H-cyclopenta[a]pentalen-5-one
SMILESCC1(C)COC([C@@]23CC(=O)C[C@@H]2[C@H]2CC=C[C@H]2C3)OC1
InChIInChI=1S/C17H24O3/c1-16(2)9-19-15(20-10-16)17-7-11-4-3-5-13(11)14(17)6-12(18)8-17/h3-4,11,13-15H,5-10H2,1-2H3/t11-,13-,14+,17-/m0/s1
InChIKeySOTIOPAFLNXMKE-DPYKFYPSSA-N
MW276.38 g/mol
LogP2.95
Rot. Bonds1

About (3aS,3bR,6aS,7aR)-6a-(5,5-dimethyl-1,3-dioxan-2-yl)-3a,3b,4,6,7,7a-hexahydro-3H-cyclopenta[a]pentalen-5-one

(3aS,3bR,6aS,7aR)-6a-(5,5-dimethyl-1,3-dioxan-2-yl)-3a,3b,4,6,7,7a-hexahydro-3H-cyclopenta[a]pentalen-5-one (PubChem CID 11747823) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (3aS,3bR,6aS,7aR)-6a-(5,5-dimethyl-1,3-dioxan-2-yl)-3a,3b,4,6,7,7a-hexahydro-3H-cyclopenta[a]pentalen-5-one.

Molecular Properties

Compound Name(3aS,3bR,6aS,7aR)-6a-(5,5-dimethyl-1,3-dioxan-2-yl)-3a,3b,4,6,7,7a-hexahydro-3H-cyclopenta[a]pentalen-5-one
PubChem CID11747823
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(3aS,3bR,6aS,7aR)-6a-(5,5-dimethyl-1,3-dioxan-2-yl)-3a,3b,4,6,7,7a-hexahydro-3H-cyclopenta[a]pentalen-5-one
SMILESCC1(C)COC([C@@]23CC(=O)C[C@@H]2[C@H]2CC=C[C@H]2C3)OC1
InChIInChI=1S/C17H24O3/c1-16(2)9-19-15(20-10-16)17-7-11-4-3-5-13(11)14(17)6-12(18)8-17/h3-4,11,13-15H,5-10H2,1-2H3/t11-,13-,14+,17-/m0/s1
InChIKeySOTIOPAFLNXMKE-DPYKFYPSSA-N
XLogP2.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,3bR,6aS,7aR)-6a-(5,5-dimethyl-1,3-dioxan-2-yl)-3a,3b,4,6,7,7a-hexahydro-3H-cyclopenta[a]pentalen-5-one with MolForge

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Related Compounds

1-[(1R,2S,3R,4S)-3-[5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxan-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 88119576
1-[(4S)-3-[5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxan-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 88119577
(3S,3aR,4S,6aR)-3,5,5-trimethyl-4-(oxan-2-yloxy)-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-pentalen-2-one
CID 134922444
(3R,3aR,6aS)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4,4,6a-trimethyl-3,3a-dihydro-2H-pentalen-1-one
CID 162402217
(1R,3aS,3bR,6aS,7aS)-1-[3-(1,3-dioxan-2-yl)propyl]-4,4,6a-trimethyl-1,2,3,3a,3b,7a-hexahydrocyclopenta[a]pentalen-7-one
CID 162402218
1-[(2R,3S,4S)-3-[5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxan-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 10240588
(1'S,5'S,8'S)-5,5-dimethylspiro[1,3-dioxane-2,10'-tricyclo[6.3.0.01,5]undec-3-ene]-2'-one
CID 21587959
(1R,2R,3S,4S,7R,8S)-3-(5,5-dimethyl-1,3-dioxan-2-yl)tetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one
CID 11108560
1-[(1S,2S,3R,4R)-2-[3-(methoxymethoxy)propyl]-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 11128790
(1R,2S,4S,5S,6S,7S)-5-(methoxymethoxymethyl)-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11149069
(1S,2R,5S,6S,7R)-5,6-bis(1-ethoxyethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11245112
(1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]tricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11247107

Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,6aS,7aR)-6a-(5,5-dimethyl-1,3-dioxan-2-yl)-3a,3b,4,6,7,7a-hexahydro-3H-cyclopenta[a]pentalen-5-one?
The IUPAC name of (3aS,3bR,6aS,7aR)-6a-(5,5-dimethyl-1,3-dioxan-2-yl)-3a,3b,4,6,7,7a-hexahydro-3H-cyclopenta[a]pentalen-5-one (CID 11747823) is (3aS,3bR,6aS,7aR)-6a-(5,5-dimethyl-1,3-dioxan-2-yl)-3a,3b,4,6,7,7a-hexahydro-3H-cyclopenta[a]pentalen-5-one.
What is the SMILES notation for (3aS,3bR,6aS,7aR)-6a-(5,5-dimethyl-1,3-dioxan-2-yl)-3a,3b,4,6,7,7a-hexahydro-3H-cyclopenta[a]pentalen-5-one?
The canonical SMILES for (3aS,3bR,6aS,7aR)-6a-(5,5-dimethyl-1,3-dioxan-2-yl)-3a,3b,4,6,7,7a-hexahydro-3H-cyclopenta[a]pentalen-5-one is CC1(C)COC([C@@]23CC(=O)C[C@@H]2[C@H]2CC=C[C@H]2C3)OC1.
What is the InChIKey of (3aS,3bR,6aS,7aR)-6a-(5,5-dimethyl-1,3-dioxan-2-yl)-3a,3b,4,6,7,7a-hexahydro-3H-cyclopenta[a]pentalen-5-one?
The InChIKey is SOTIOPAFLNXMKE-DPYKFYPSSA-N. The full InChI is InChI=1S/C17H24O3/c1-16(2)9-19-15(20-10-16)17-7-11-4-3-5-13(11)14(17)6-12(18)8-17/h3-4,11,13-15H,5-10H2,1-2H3/t11-,13-,14+,17-/m0/s1.
What are the key properties of (3aS,3bR,6aS,7aR)-6a-(5,5-dimethyl-1,3-dioxan-2-yl)-3a,3b,4,6,7,7a-hexahydro-3H-cyclopenta[a]pentalen-5-one?
(3aS,3bR,6aS,7aR)-6a-(5,5-dimethyl-1,3-dioxan-2-yl)-3a,3b,4,6,7,7a-hexahydro-3H-cyclopenta[a]pentalen-5-one has a molecular weight of 276.38 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,6aS,7aR)-6a-(5,5-dimethyl-1,3-dioxan-2-yl)-3a,3b,4,6,7,7a-hexahydro-3H-cyclopenta[a]pentalen-5-one is sourced from PubChem (CID 11747823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).