(3S,4S)-3-(diethoxymethyl)-4,7,7-trimethylbicyclo[4.1.0]heptane

C15H28O2 — CID 102104759

IUPAC(3S,4S)-3-(diethoxymethyl)-4,7,7-trimethylbicyclo[4.1.0]heptane
SMILESCCOC(OCC)[C@H]1CC2C(C[C@@H]1C)C2(C)C
InChIInChI=1S/C15H28O2/c1-6-16-14(17-7-2)11-9-13-12(8-10(11)3)15(13,4)5/h10-14H,6-9H2,1-5H3/t10-,11-,12?,13?/m0/s1
InChIKeyOGXYRVUNUWIHDZ-ZSVAQUKISA-N
MW240.39 g/mol
LogP3.70
Rot. Bonds5

About (3S,4S)-3-(diethoxymethyl)-4,7,7-trimethylbicyclo[4.1.0]heptane

(3S,4S)-3-(diethoxymethyl)-4,7,7-trimethylbicyclo[4.1.0]heptane (PubChem CID 102104759) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is (3S,4S)-3-(diethoxymethyl)-4,7,7-trimethylbicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(3S,4S)-3-(diethoxymethyl)-4,7,7-trimethylbicyclo[4.1.0]heptane
PubChem CID102104759
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name(3S,4S)-3-(diethoxymethyl)-4,7,7-trimethylbicyclo[4.1.0]heptane
SMILESCCOC(OCC)[C@H]1CC2C(C[C@@H]1C)C2(C)C
InChIInChI=1S/C15H28O2/c1-6-16-14(17-7-2)11-9-13-12(8-10(11)3)15(13,4)5/h10-14H,6-9H2,1-5H3/t10-,11-,12?,13?/m0/s1
InChIKeyOGXYRVUNUWIHDZ-ZSVAQUKISA-N
XLogP3.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(dipropoxymethyl)-2-methylcyclopropane
CID 59066798
CID 136897890
CID 136897890
tert-butyl 2-(diethoxymethyl)cyclopropane-1-carboxylate
CID 139889594
2,3,5,5,8,8,9,9,12,12-decamethyl-1,2,3,4,4a,5a,6,6a,7,10,10a,11,11a,12a-tetradecahydrotetracene
CID 22894527
3-(diethoxymethyl)-2-ethoxyoxolane
CID 11579424
2-(diethoxymethyl)-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 146004628
1,1-diethoxyethane;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane
CID 68925708
1-(1-ethoxyethyl)-3-methyl-6-azabicyclo[3.1.1]heptane
CID 175945734
(3R)-1-(1-ethoxyethyl)-3-methyl-6-azabicyclo[3.1.1]heptane
CID 169176761
2-(diethoxymethyl)cyclopropan-1-one
CID 134937262
(1S,2R,4R,5S)-N-ethyl-4,6,6-trimethylbicyclo[3.1.1]heptan-2-amine
CID 130848992
4-(diethoxymethyl)-2-methyl-1,3-dioxolane
CID 54005776

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(diethoxymethyl)-4,7,7-trimethylbicyclo[4.1.0]heptane?
The IUPAC name of (3S,4S)-3-(diethoxymethyl)-4,7,7-trimethylbicyclo[4.1.0]heptane (CID 102104759) is (3S,4S)-3-(diethoxymethyl)-4,7,7-trimethylbicyclo[4.1.0]heptane.
What is the SMILES notation for (3S,4S)-3-(diethoxymethyl)-4,7,7-trimethylbicyclo[4.1.0]heptane?
The canonical SMILES for (3S,4S)-3-(diethoxymethyl)-4,7,7-trimethylbicyclo[4.1.0]heptane is CCOC(OCC)[C@H]1CC2C(C[C@@H]1C)C2(C)C.
What is the InChIKey of (3S,4S)-3-(diethoxymethyl)-4,7,7-trimethylbicyclo[4.1.0]heptane?
The InChIKey is OGXYRVUNUWIHDZ-ZSVAQUKISA-N. The full InChI is InChI=1S/C15H28O2/c1-6-16-14(17-7-2)11-9-13-12(8-10(11)3)15(13,4)5/h10-14H,6-9H2,1-5H3/t10-,11-,12?,13?/m0/s1.
What are the key properties of (3S,4S)-3-(diethoxymethyl)-4,7,7-trimethylbicyclo[4.1.0]heptane?
(3S,4S)-3-(diethoxymethyl)-4,7,7-trimethylbicyclo[4.1.0]heptane has a molecular weight of 240.39 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(diethoxymethyl)-4,7,7-trimethylbicyclo[4.1.0]heptane is sourced from PubChem (CID 102104759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).