(6S,7S)-6-methyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohept-2-en-1-one

C14H22O3 — CID 134893699

IUPAC(6S,7S)-6-methyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohept-2-en-1-one
SMILESC[C@H]1CCC=CC(=O)[C@H]1CCC1(C)OCCO1
InChIInChI=1S/C14H22O3/c1-11-5-3-4-6-13(15)12(11)7-8-14(2)16-9-10-17-14/h4,6,11-12H,3,5,7-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyNBIZJGCKJILORY-RYUDHWBXSA-N
MW238.33 g/mol
LogP2.70
Rot. Bonds3

About (6S,7S)-6-methyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohept-2-en-1-one

(6S,7S)-6-methyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohept-2-en-1-one (PubChem CID 134893699) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (6S,7S)-6-methyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohept-2-en-1-one.

Molecular Properties

Compound Name(6S,7S)-6-methyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohept-2-en-1-one
PubChem CID134893699
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(6S,7S)-6-methyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohept-2-en-1-one
SMILESC[C@H]1CCC=CC(=O)[C@H]1CCC1(C)OCCO1
InChIInChI=1S/C14H22O3/c1-11-5-3-4-6-13(15)12(11)7-8-14(2)16-9-10-17-14/h4,6,11-12H,3,5,7-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyNBIZJGCKJILORY-RYUDHWBXSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S,7S)-6-methyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohept-2-en-1-one?
The IUPAC name of (6S,7S)-6-methyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohept-2-en-1-one (CID 134893699) is (6S,7S)-6-methyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohept-2-en-1-one.
What is the SMILES notation for (6S,7S)-6-methyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohept-2-en-1-one?
The canonical SMILES for (6S,7S)-6-methyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohept-2-en-1-one is C[C@H]1CCC=CC(=O)[C@H]1CCC1(C)OCCO1.
What is the InChIKey of (6S,7S)-6-methyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohept-2-en-1-one?
The InChIKey is NBIZJGCKJILORY-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H22O3/c1-11-5-3-4-6-13(15)12(11)7-8-14(2)16-9-10-17-14/h4,6,11-12H,3,5,7-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (6S,7S)-6-methyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohept-2-en-1-one?
(6S,7S)-6-methyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohept-2-en-1-one has a molecular weight of 238.33 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-6-methyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohept-2-en-1-one is sourced from PubChem (CID 134893699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).