(2aS,6S,7aS,7bS)-5,5,7b-trimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-1,2,2a,6,7,7a-hexahydrocyclobuta[e]inden-3-one

C18H26O3 — CID 154720141

IUPAC(2aS,6S,7aS,7bS)-5,5,7b-trimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-1,2,2a,6,7,7a-hexahydrocyclobuta[e]inden-3-one
SMILESCC1([C@H]2C[C@@H]3C(=CC(=O)[C@H]4CC[C@]43C)C2(C)C)OCCO1
InChIInChI=1S/C18H26O3/c1-16(2)12-9-14(19)11-5-6-17(11,3)13(12)10-15(16)18(4)20-7-8-21-18/h9,11,13,15H,5-8,10H2,1-4H3/t11-,13-,15+,17-/m1/s1
InChIKeyNDZKXAZARYUTDL-JSHWQEIDSA-N
MW290.40 g/mol
LogP3.34
Rot. Bonds1

About (2aS,6S,7aS,7bS)-5,5,7b-trimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-1,2,2a,6,7,7a-hexahydrocyclobuta[e]inden-3-one

(2aS,6S,7aS,7bS)-5,5,7b-trimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-1,2,2a,6,7,7a-hexahydrocyclobuta[e]inden-3-one (PubChem CID 154720141) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is (2aS,6S,7aS,7bS)-5,5,7b-trimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-1,2,2a,6,7,7a-hexahydrocyclobuta[e]inden-3-one.

Molecular Properties

Compound Name(2aS,6S,7aS,7bS)-5,5,7b-trimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-1,2,2a,6,7,7a-hexahydrocyclobuta[e]inden-3-one
PubChem CID154720141
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name(2aS,6S,7aS,7bS)-5,5,7b-trimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-1,2,2a,6,7,7a-hexahydrocyclobuta[e]inden-3-one
SMILESCC1([C@H]2C[C@@H]3C(=CC(=O)[C@H]4CC[C@]43C)C2(C)C)OCCO1
InChIInChI=1S/C18H26O3/c1-16(2)12-9-14(19)11-5-6-17(11,3)13(12)10-15(16)18(4)20-7-8-21-18/h9,11,13,15H,5-8,10H2,1-4H3/t11-,13-,15+,17-/m1/s1
InChIKeyNDZKXAZARYUTDL-JSHWQEIDSA-N
XLogP3.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2aS,6S,7aS,7bS)-5,5,7b-trimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-1,2,2a,6,7,7a-hexahydrocyclobuta[e]inden-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3beta,3Abeta,7beta)-(+/-)-6,6-ethylenedioxy-3,8,8-trimethyl-2,3,3a,4,5,6,7,8-octahydro-3a,7-methanoazulen-2-one
CID 11277018
2-[(1S,3R)-2,2-dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopropyl]cyclopent-2-en-1-one
CID 11118947
(3aS,4R,6aR)-3a-[3-(methoxymethoxy)propyl]-3,4-dimethyl-4,5,6,6a-tetrahydropentalen-1-one
CID 11807157
2-[2,2-Dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopropyl]cyclopent-2-en-1-one
CID 15414495
(1'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,8'-tricyclo[5.3.1.01,5]undec-4-ene]-3'-one
CID 134831101
5-[(3'aS,4'R,7'aS)-7'a-methyl-6'-prop-1-en-2-ylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]-2-methylpent-1-en-3-one
CID 134840802
(3'aR,4'R,7'aS)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4-dihydroindene]-5'-one
CID 135020109
(3'aS,7'aR)-3',3',7'a-trimethylspiro[1,3-dioxolane-2,2'-3a,4-dihydro-1H-indene]-5'-one
CID 135040796
(1R,5S)-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
CID 139249585
2-[(6S,7aS,7bS)-5,5,7b-trimethyl-2,6,7,7a-tetrahydro-1H-cyclobuta[e]inden-6-yl]-2-methyl-1,3-dioxolane
CID 154720140
(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,2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,8'-tricyclo[5.3.1.01,5]undec-4-ene]-3'-one
CID 11207737

Frequently Asked Questions

What is the IUPAC name of (2aS,6S,7aS,7bS)-5,5,7b-trimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-1,2,2a,6,7,7a-hexahydrocyclobuta[e]inden-3-one?
The IUPAC name of (2aS,6S,7aS,7bS)-5,5,7b-trimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-1,2,2a,6,7,7a-hexahydrocyclobuta[e]inden-3-one (CID 154720141) is (2aS,6S,7aS,7bS)-5,5,7b-trimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-1,2,2a,6,7,7a-hexahydrocyclobuta[e]inden-3-one.
What is the SMILES notation for (2aS,6S,7aS,7bS)-5,5,7b-trimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-1,2,2a,6,7,7a-hexahydrocyclobuta[e]inden-3-one?
The canonical SMILES for (2aS,6S,7aS,7bS)-5,5,7b-trimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-1,2,2a,6,7,7a-hexahydrocyclobuta[e]inden-3-one is CC1([C@H]2C[C@@H]3C(=CC(=O)[C@H]4CC[C@]43C)C2(C)C)OCCO1.
What is the InChIKey of (2aS,6S,7aS,7bS)-5,5,7b-trimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-1,2,2a,6,7,7a-hexahydrocyclobuta[e]inden-3-one?
The InChIKey is NDZKXAZARYUTDL-JSHWQEIDSA-N. The full InChI is InChI=1S/C18H26O3/c1-16(2)12-9-14(19)11-5-6-17(11,3)13(12)10-15(16)18(4)20-7-8-21-18/h9,11,13,15H,5-8,10H2,1-4H3/t11-,13-,15+,17-/m1/s1.
What are the key properties of (2aS,6S,7aS,7bS)-5,5,7b-trimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-1,2,2a,6,7,7a-hexahydrocyclobuta[e]inden-3-one?
(2aS,6S,7aS,7bS)-5,5,7b-trimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-1,2,2a,6,7,7a-hexahydrocyclobuta[e]inden-3-one has a molecular weight of 290.40 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2aS,6S,7aS,7bS)-5,5,7b-trimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-1,2,2a,6,7,7a-hexahydrocyclobuta[e]inden-3-one is sourced from PubChem (CID 154720141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).