(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methyl-2,3,4,5-tetrahydrooxepine

C12H20O3 — CID 101441102

IUPAC(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methyl-2,3,4,5-tetrahydrooxepine
SMILESCC1=CCCC[C@@H]([C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C12H20O3/c1-9-6-4-5-7-10(14-9)11-8-13-12(2,3)15-11/h6,10-11H,4-5,7-8H2,1-3H3/t10-,11+/m0/s1
InChIKeyCGBBTIROKOGDOE-WDEREUQCSA-N
MW212.29 g/mol
LogP2.61
Rot. Bonds1

About (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methyl-2,3,4,5-tetrahydrooxepine

(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methyl-2,3,4,5-tetrahydrooxepine (PubChem CID 101441102) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methyl-2,3,4,5-tetrahydrooxepine.

Molecular Properties

Compound Name(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methyl-2,3,4,5-tetrahydrooxepine
PubChem CID101441102
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methyl-2,3,4,5-tetrahydrooxepine
SMILESCC1=CCCC[C@@H]([C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C12H20O3/c1-9-6-4-5-7-10(14-9)11-8-13-12(2,3)15-11/h6,10-11H,4-5,7-8H2,1-3H3/t10-,11+/m0/s1
InChIKeyCGBBTIROKOGDOE-WDEREUQCSA-N
XLogP2.61
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methyl-2,3,4,5-tetrahydrooxepine?
The IUPAC name of (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methyl-2,3,4,5-tetrahydrooxepine (CID 101441102) is (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methyl-2,3,4,5-tetrahydrooxepine.
What is the SMILES notation for (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methyl-2,3,4,5-tetrahydrooxepine?
The canonical SMILES for (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methyl-2,3,4,5-tetrahydrooxepine is CC1=CCCC[C@@H]([C@H]2COC(C)(C)O2)O1.
What is the InChIKey of (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methyl-2,3,4,5-tetrahydrooxepine?
The InChIKey is CGBBTIROKOGDOE-WDEREUQCSA-N. The full InChI is InChI=1S/C12H20O3/c1-9-6-4-5-7-10(14-9)11-8-13-12(2,3)15-11/h6,10-11H,4-5,7-8H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methyl-2,3,4,5-tetrahydrooxepine?
(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methyl-2,3,4,5-tetrahydrooxepine has a molecular weight of 212.29 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methyl-2,3,4,5-tetrahydrooxepine is sourced from PubChem (CID 101441102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).