(7S)-2,2-dimethyl-7-(phenylmethoxymethyl)-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepin-5-one

C17H22O5 — CID 44605808

IUPAC(7S)-2,2-dimethyl-7-(phenylmethoxymethyl)-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepin-5-one
SMILESCC1(C)OC2CC(=O)O[C@H](COCc3ccccc3)CC2O1
InChIInChI=1S/C17H22O5/c1-17(2)21-14-8-13(20-16(18)9-15(14)22-17)11-19-10-12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3/t13-,14?,15?/m0/s1
InChIKeyJETZQYOZWDBGKL-NFOMZHRRSA-N
MW306.36 g/mol
LogP2.43
Rot. Bonds4

About (7S)-2,2-dimethyl-7-(phenylmethoxymethyl)-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepin-5-one

(7S)-2,2-dimethyl-7-(phenylmethoxymethyl)-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepin-5-one (PubChem CID 44605808) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is (7S)-2,2-dimethyl-7-(phenylmethoxymethyl)-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepin-5-one.

Molecular Properties

Compound Name(7S)-2,2-dimethyl-7-(phenylmethoxymethyl)-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepin-5-one
PubChem CID44605808
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name(7S)-2,2-dimethyl-7-(phenylmethoxymethyl)-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepin-5-one
SMILESCC1(C)OC2CC(=O)O[C@H](COCc3ccccc3)CC2O1
InChIInChI=1S/C17H22O5/c1-17(2)21-14-8-13(20-16(18)9-15(14)22-17)11-19-10-12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3/t13-,14?,15?/m0/s1
InChIKeyJETZQYOZWDBGKL-NFOMZHRRSA-N
XLogP2.43
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,6R)-4-ethenyl-6-(phenylmethoxymethyl)oxan-2-one
CID 14667665
(3aR,4R,6S,7aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol
CID 11471925
(3S,5S)-3-methyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 10680435
2-[(4S,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethanol
CID 25058663
2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;2-methylpropane;phenylmethanol
CID 142827459
(5S)-5-(phenylmethoxymethyl)oxolan-3-one
CID 168857190
3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-one
CID 15893535
7-(phenylmethoxymethyl)oxepan-2-one
CID 75080085
(4S,6S)-4-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-one
CID 10593258
(3aS,6R,7aS)-6-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 23254450
3,3-dimethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 10989192
(4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane
CID 11173104

Frequently Asked Questions

What is the IUPAC name of (7S)-2,2-dimethyl-7-(phenylmethoxymethyl)-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepin-5-one?
The IUPAC name of (7S)-2,2-dimethyl-7-(phenylmethoxymethyl)-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepin-5-one (CID 44605808) is (7S)-2,2-dimethyl-7-(phenylmethoxymethyl)-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepin-5-one.
What is the SMILES notation for (7S)-2,2-dimethyl-7-(phenylmethoxymethyl)-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepin-5-one?
The canonical SMILES for (7S)-2,2-dimethyl-7-(phenylmethoxymethyl)-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepin-5-one is CC1(C)OC2CC(=O)O[C@H](COCc3ccccc3)CC2O1.
What is the InChIKey of (7S)-2,2-dimethyl-7-(phenylmethoxymethyl)-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepin-5-one?
The InChIKey is JETZQYOZWDBGKL-NFOMZHRRSA-N. The full InChI is InChI=1S/C17H22O5/c1-17(2)21-14-8-13(20-16(18)9-15(14)22-17)11-19-10-12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3/t13-,14?,15?/m0/s1.
What are the key properties of (7S)-2,2-dimethyl-7-(phenylmethoxymethyl)-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepin-5-one?
(7S)-2,2-dimethyl-7-(phenylmethoxymethyl)-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepin-5-one has a molecular weight of 306.36 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2,2-dimethyl-7-(phenylmethoxymethyl)-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepin-5-one is sourced from PubChem (CID 44605808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).