2-[(6S,7aS,7bS)-5,5,7b-trimethyl-2,6,7,7a-tetrahydro-1H-cyclobuta[e]inden-6-yl]-2-methyl-1,3-dioxolane

C18H26O2 — CID 154720140

IUPAC2-[(6S,7aS,7bS)-5,5,7b-trimethyl-2,6,7,7a-tetrahydro-1H-cyclobuta[e]inden-6-yl]-2-methyl-1,3-dioxolane
SMILESCC1([C@H]2C[C@@H]3C(=CC=C4CC[C@]43C)C2(C)C)OCCO1
InChIInChI=1S/C18H26O2/c1-16(2)13-6-5-12-7-8-17(12,3)14(13)11-15(16)18(4)19-9-10-20-18/h5-6,14-15H,7-11H2,1-4H3/t14-,15+,17-/m1/s1
InChIKeyYRBBTROOUGNYJG-HLLBOEOZSA-N
MW274.40 g/mol
LogP4.08
Rot. Bonds1

About 2-[(6S,7aS,7bS)-5,5,7b-trimethyl-2,6,7,7a-tetrahydro-1H-cyclobuta[e]inden-6-yl]-2-methyl-1,3-dioxolane

2-[(6S,7aS,7bS)-5,5,7b-trimethyl-2,6,7,7a-tetrahydro-1H-cyclobuta[e]inden-6-yl]-2-methyl-1,3-dioxolane (PubChem CID 154720140) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 2-[(6S,7aS,7bS)-5,5,7b-trimethyl-2,6,7,7a-tetrahydro-1H-cyclobuta[e]inden-6-yl]-2-methyl-1,3-dioxolane.

Molecular Properties

Compound Name2-[(6S,7aS,7bS)-5,5,7b-trimethyl-2,6,7,7a-tetrahydro-1H-cyclobuta[e]inden-6-yl]-2-methyl-1,3-dioxolane
PubChem CID154720140
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name2-[(6S,7aS,7bS)-5,5,7b-trimethyl-2,6,7,7a-tetrahydro-1H-cyclobuta[e]inden-6-yl]-2-methyl-1,3-dioxolane
SMILESCC1([C@H]2C[C@@H]3C(=CC=C4CC[C@]43C)C2(C)C)OCCO1
InChIInChI=1S/C18H26O2/c1-16(2)13-6-5-12-7-8-17(12,3)14(13)11-15(16)18(4)19-9-10-20-18/h5-6,14-15H,7-11H2,1-4H3/t14-,15+,17-/m1/s1
InChIKeyYRBBTROOUGNYJG-HLLBOEOZSA-N
XLogP4.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(6S,7aS,7bS)-5,5,7b-trimethyl-2,6,7,7a-tetrahydro-1H-cyclobuta[e]inden-6-yl]-2-methyl-1,3-dioxolane with MolForge

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Related Compounds

(3Z,3aS,7aS)-3-[(3E,5E,7E)-6,10-dimethylundeca-3,5,7,9-tetraen-2-ylidene]-3a-methylspiro[1,2,4,5,7,7a-hexahydroindene-6,2'-1,3-dioxolane]
CID 44448335
8-[(1S,3aS,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene
CID 16038727
2-[2-[(1R,3S)-2,2-dimethyl-3-(5-methylidenecyclopenten-1-yl)cyclopropyl]ethyl]-2-methyl-1,3-dioxolane
CID 134900981
2-[2-[2,2-Dimethyl-3-(5-methylidenecyclopenten-1-yl)cyclopropyl]ethyl]-2-methyl-1,3-dioxolane
CID 134982650
(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
8-[(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene
CID 102469860
6'-Propan-2-ylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene]
CID 56987188
6'-Ethyl-8'-(2-methylpropyl)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene]
CID 57030096
(3aS,9aS,9bS)-3-ethylidene-3a-methylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]
CID 57066601
8'-Methyl-6'-propan-2-ylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene]
CID 57108523
6'-Hexylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene]
CID 57117571
8'-(2-Methylpropyl)-6'-propan-2-ylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene]
CID 57228184

Frequently Asked Questions

What is the IUPAC name of 2-[(6S,7aS,7bS)-5,5,7b-trimethyl-2,6,7,7a-tetrahydro-1H-cyclobuta[e]inden-6-yl]-2-methyl-1,3-dioxolane?
The IUPAC name of 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) is 2-[(6S,7aS,7bS)-5,5,7b-trimethyl-2,6,7,7a-tetrahydro-1H-cyclobuta[e]inden-6-yl]-2-methyl-1,3-dioxolane.
What is the SMILES notation for 2-[(6S,7aS,7bS)-5,5,7b-trimethyl-2,6,7,7a-tetrahydro-1H-cyclobuta[e]inden-6-yl]-2-methyl-1,3-dioxolane?
The canonical SMILES for 2-[(6S,7aS,7bS)-5,5,7b-trimethyl-2,6,7,7a-tetrahydro-1H-cyclobuta[e]inden-6-yl]-2-methyl-1,3-dioxolane is CC1([C@H]2C[C@@H]3C(=CC=C4CC[C@]43C)C2(C)C)OCCO1.
What is the InChIKey of 2-[(6S,7aS,7bS)-5,5,7b-trimethyl-2,6,7,7a-tetrahydro-1H-cyclobuta[e]inden-6-yl]-2-methyl-1,3-dioxolane?
The InChIKey is YRBBTROOUGNYJG-HLLBOEOZSA-N. The full InChI is InChI=1S/C18H26O2/c1-16(2)13-6-5-12-7-8-17(12,3)14(13)11-15(16)18(4)19-9-10-20-18/h5-6,14-15H,7-11H2,1-4H3/t14-,15+,17-/m1/s1.
What are the key properties of 2-[(6S,7aS,7bS)-5,5,7b-trimethyl-2,6,7,7a-tetrahydro-1H-cyclobuta[e]inden-6-yl]-2-methyl-1,3-dioxolane?
2-[(6S,7aS,7bS)-5,5,7b-trimethyl-2,6,7,7a-tetrahydro-1H-cyclobuta[e]inden-6-yl]-2-methyl-1,3-dioxolane has a molecular weight of 274.40 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S,7aS,7bS)-5,5,7b-trimethyl-2,6,7,7a-tetrahydro-1H-cyclobuta[e]inden-6-yl]-2-methyl-1,3-dioxolane is sourced from PubChem (CID 154720140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).