(4aS,9aR)-7,7-dimethyl-3,4,4a,5,9,9a-hexahydro-2H-pyrano[2,3-e][1,3]dioxepine

C10H18O3 — CID 101076749

IUPAC(4aS,9aR)-7,7-dimethyl-3,4,4a,5,9,9a-hexahydro-2H-pyrano[2,3-e][1,3]dioxepine
SMILESCC1(C)OC[C@@H]2CCCO[C@H]2CO1
InChIInChI=1S/C10H18O3/c1-10(2)12-6-8-4-3-5-11-9(8)7-13-10/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyAIHOQQAVTSAGDR-IUCAKERBSA-N
MW186.25 g/mol
LogP1.56
Rot. Bonds

About (4aS,9aR)-7,7-dimethyl-3,4,4a,5,9,9a-hexahydro-2H-pyrano[2,3-e][1,3]dioxepine

(4aS,9aR)-7,7-dimethyl-3,4,4a,5,9,9a-hexahydro-2H-pyrano[2,3-e][1,3]dioxepine (PubChem CID 101076749) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (4aS,9aR)-7,7-dimethyl-3,4,4a,5,9,9a-hexahydro-2H-pyrano[2,3-e][1,3]dioxepine.

Molecular Properties

Compound Name(4aS,9aR)-7,7-dimethyl-3,4,4a,5,9,9a-hexahydro-2H-pyrano[2,3-e][1,3]dioxepine
PubChem CID101076749
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(4aS,9aR)-7,7-dimethyl-3,4,4a,5,9,9a-hexahydro-2H-pyrano[2,3-e][1,3]dioxepine
SMILESCC1(C)OC[C@@H]2CCCO[C@H]2CO1
InChIInChI=1S/C10H18O3/c1-10(2)12-6-8-4-3-5-11-9(8)7-13-10/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyAIHOQQAVTSAGDR-IUCAKERBSA-N
XLogP1.56
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-4-[(2S)-oxolan-2-yl]-1,3-dioxolane
CID 121404200
2,2-dimethyl-4-(oxolan-2-yl)-1,3-dioxolane;2-methoxypropan-2-ol
CID 143391198
(1S,7R)-4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane
CID 11029957
2,2-dimethyl-N-[1-(oxolan-2-yl)ethyl]-1,3-dioxan-5-amine
CID 104585187
2-(oxiran-2-yl)oxolane
CID 18759351
(5aS,8aR)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-[1,3]dioxepino[5,6-c]pyrrole
CID 155821556
(3R)-3-[(3S)-oxan-3-yl]oxane
CID 122223544
4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethylcyclopentyl]-2,2-dimethyl-1,3-dioxolane
CID 70943603
2-cyclohexyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane
CID 20522440
(4aR,7S,7aS)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
CID 102332171
13-cyclohexyl-5,6-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 101109172
4-[(2S,3R)-3-fluorooxolan-2-yl]-2,2-dimethyl-1,3-dioxolane;propane-2,2-diol
CID 167510900

Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-7,7-dimethyl-3,4,4a,5,9,9a-hexahydro-2H-pyrano[2,3-e][1,3]dioxepine?
The IUPAC name of (4aS,9aR)-7,7-dimethyl-3,4,4a,5,9,9a-hexahydro-2H-pyrano[2,3-e][1,3]dioxepine (CID 101076749) is (4aS,9aR)-7,7-dimethyl-3,4,4a,5,9,9a-hexahydro-2H-pyrano[2,3-e][1,3]dioxepine.
What is the SMILES notation for (4aS,9aR)-7,7-dimethyl-3,4,4a,5,9,9a-hexahydro-2H-pyrano[2,3-e][1,3]dioxepine?
The canonical SMILES for (4aS,9aR)-7,7-dimethyl-3,4,4a,5,9,9a-hexahydro-2H-pyrano[2,3-e][1,3]dioxepine is CC1(C)OC[C@@H]2CCCO[C@H]2CO1.
What is the InChIKey of (4aS,9aR)-7,7-dimethyl-3,4,4a,5,9,9a-hexahydro-2H-pyrano[2,3-e][1,3]dioxepine?
The InChIKey is AIHOQQAVTSAGDR-IUCAKERBSA-N. The full InChI is InChI=1S/C10H18O3/c1-10(2)12-6-8-4-3-5-11-9(8)7-13-10/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of (4aS,9aR)-7,7-dimethyl-3,4,4a,5,9,9a-hexahydro-2H-pyrano[2,3-e][1,3]dioxepine?
(4aS,9aR)-7,7-dimethyl-3,4,4a,5,9,9a-hexahydro-2H-pyrano[2,3-e][1,3]dioxepine has a molecular weight of 186.25 g/mol, XLogP of 1.56, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-7,7-dimethyl-3,4,4a,5,9,9a-hexahydro-2H-pyrano[2,3-e][1,3]dioxepine is sourced from PubChem (CID 101076749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).