(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

C21H32O3 — CID 162402218

IUPAC(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
SMILESCC1(C)C=C[C@]2(C)C(=O)[C@H]3[C@H](CCCC4OCCCO4)CC[C@H]3[C@H]12
InChIInChI=1S/C21H32O3/c1-20(2)10-11-21(3)18(20)15-9-8-14(17(15)19(21)22)6-4-7-16-23-12-5-13-24-16/h10-11,14-18H,4-9,12-13H2,1-3H3/t14-,15-,17+,18-,21+/m1/s1
InChIKeyJRPWXLGTEAWOFX-LOYVVIFBSA-N
MW332.48 g/mol
LogP4.36
Rot. Bonds4

About (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

(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 (PubChem CID 162402218) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162402218
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(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
SMILESCC1(C)C=C[C@]2(C)C(=O)[C@H]3[C@H](CCCC4OCCCO4)CC[C@H]3[C@H]12
InChIInChI=1S/C21H32O3/c1-20(2)10-11-21(3)18(20)15-9-8-14(17(15)19(21)22)6-4-7-16-23-12-5-13-24-16/h10-11,14-18H,4-9,12-13H2,1-3H3/t14-,15-,17+,18-,21+/m1/s1
InChIKeyJRPWXLGTEAWOFX-LOYVVIFBSA-N
XLogP4.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(3R,3aR,6aS)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4,4,6a-trimethyl-3,3a-dihydro-2H-pentalen-1-one
CID 162402217
(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
(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,5S,6R,7R)-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11253036
(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
5,5-Dimethylspiro[1,3-dioxane-2,10'-tricyclo[6.3.0.01,5]undec-3-ene]-2'-one
CID 15353157
(1R,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 23229916
(1R,3S,3aR,6aS)-5',5'-dimethyl-1,3-bis(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
CID 45276648
(1R,3aR,6aS)-5',5'-dimethyl-1-(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
CID 45276808
(3R,3aS,6aS)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4,4,6a-trimethyl-3,3a-dihydro-2H-pentalen-1-one
CID 177394699

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)C=C[C@]2(C)C(=O)[C@H]3[C@H](CCCC4OCCCO4)CC[C@H]3[C@H]12.
What is the InChIKey of (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?
The InChIKey is JRPWXLGTEAWOFX-LOYVVIFBSA-N. The full InChI is InChI=1S/C21H32O3/c1-20(2)10-11-21(3)18(20)15-9-8-14(17(15)19(21)22)6-4-7-16-23-12-5-13-24-16/h10-11,14-18H,4-9,12-13H2,1-3H3/t14-,15-,17+,18-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 332.48 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162402218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).