(1S,6R,7R)-1-methyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one

C17H26O3 — CID 10707738

IUPAC(1S,6R,7R)-1-methyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one
SMILESCC(C)=C1C[C@@H]2[C@@H](CCC3(C)OCCO3)[C@]2(C)CC1=O
InChIInChI=1S/C17H26O3/c1-11(2)12-9-14-13(16(14,3)10-15(12)18)5-6-17(4)19-7-8-20-17/h13-14H,5-10H2,1-4H3/t13-,14-,16+/m1/s1
InChIKeyCIQGFKHHPHRYOK-FMKPAKJESA-N
MW278.39 g/mol
LogP3.48
Rot. Bonds3

About (1S,6R,7R)-1-methyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one

(1S,6R,7R)-1-methyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one (PubChem CID 10707738) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (1S,6R,7R)-1-methyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one.

Molecular Properties

Compound Name(1S,6R,7R)-1-methyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one
PubChem CID10707738
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(1S,6R,7R)-1-methyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one
SMILESCC(C)=C1C[C@@H]2[C@@H](CCC3(C)OCCO3)[C@]2(C)CC1=O
InChIInChI=1S/C17H26O3/c1-11(2)12-9-14-13(16(14,3)10-15(12)18)5-6-17(4)19-7-8-20-17/h13-14H,5-10H2,1-4H3/t13-,14-,16+/m1/s1
InChIKeyCIQGFKHHPHRYOK-FMKPAKJESA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,6R,7R)-1-methyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one with MolForge

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Related Compounds

(4'aR)-1',4'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 10933480
2-[(1S,3R)-2,2-dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopropyl]cyclopent-2-en-1-one
CID 11118947
2-[2,2-Dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopropyl]cyclopent-2-en-1-one
CID 15414495
(2'R,4'aR)-4'a,8'-dimethyl-2'-propan-2-ylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-one
CID 176422112
(4'aS,8'aS)-4'-butyl-3',4'a,8',8'-tetramethylspiro[1,3-dioxolane-2,6'-1,5,7,8a-tetrahydronaphthalene]-2'-one
CID 10495957
(1S,6R,7R)-7-(3,3-dimethoxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one
CID 25158373
1',4',4'a,5'-tetramethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 20668763
1',4'a,5'-trimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 20668764
(4'S,4'aR,5'R)-4',4'a,5'-trimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 67623523
5-(1,3-Dioxolan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 68968036
(4'aR,5'R)-1',4'a,5'-trimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 70237254
1-[(4'aS,11'R)-7',7',11'-trimethylspiro[1,3-dioxolane-2,8'-2,3,4,5,6,6a,9,10,11,11a-decahydrocyclohepta[a]naphthalene]-4'a-yl]ethanone
CID 143680979

Frequently Asked Questions

What is the IUPAC name of (1S,6R,7R)-1-methyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one?
The IUPAC name of (1S,6R,7R)-1-methyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one (CID 10707738) is (1S,6R,7R)-1-methyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one.
What is the SMILES notation for (1S,6R,7R)-1-methyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one?
The canonical SMILES for (1S,6R,7R)-1-methyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one is CC(C)=C1C[C@@H]2[C@@H](CCC3(C)OCCO3)[C@]2(C)CC1=O.
What is the InChIKey of (1S,6R,7R)-1-methyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one?
The InChIKey is CIQGFKHHPHRYOK-FMKPAKJESA-N. The full InChI is InChI=1S/C17H26O3/c1-11(2)12-9-14-13(16(14,3)10-15(12)18)5-6-17(4)19-7-8-20-17/h13-14H,5-10H2,1-4H3/t13-,14-,16+/m1/s1.
What are the key properties of (1S,6R,7R)-1-methyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one?
(1S,6R,7R)-1-methyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one has a molecular weight of 278.39 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7R)-1-methyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one is sourced from PubChem (CID 10707738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).