tert-butyl 3-[(5aS,6S,8S,9aR)-2,2,5a-trimethyl-8-(phenylmethoxymethyl)-4,5,6,8,9,9a-hexahydropyrano[4,3-d][1,3]dioxepin-6-yl]propanoate

C26H40O6 — CID 134938106

IUPACtert-butyl 3-[(5aS,6S,8S,9aR)-2,2,5a-trimethyl-8-(phenylmethoxymethyl)-4,5,6,8,9,9a-hexahydropyrano[4,3-d][1,3]dioxepin-6-yl]propanoate
SMILESCC(C)(C)OC(=O)CC[C@@H]1O[C@H](COCc2ccccc2)C[C@H]2OC(C)(C)OCC[C@@]12C
InChIInChI=1S/C26H40O6/c1-24(2,3)32-23(27)13-12-21-26(6)14-15-29-25(4,5)31-22(26)16-20(30-21)18-28-17-19-10-8-7-9-11-19/h7-11,20-22H,12-18H2,1-6H3/t20-,21-,22+,26-/m0/s1
InChIKeyUXIVRSQYBMBTKF-IFOBJOEFSA-N
MW448.60 g/mol
LogP5.03
Rot. Bonds7

About tert-butyl 3-[(5aS,6S,8S,9aR)-2,2,5a-trimethyl-8-(phenylmethoxymethyl)-4,5,6,8,9,9a-hexahydropyrano[4,3-d][1,3]dioxepin-6-yl]propanoate

tert-butyl 3-[(5aS,6S,8S,9aR)-2,2,5a-trimethyl-8-(phenylmethoxymethyl)-4,5,6,8,9,9a-hexahydropyrano[4,3-d][1,3]dioxepin-6-yl]propanoate (PubChem CID 134938106) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is tert-butyl 3-[(5aS,6S,8S,9aR)-2,2,5a-trimethyl-8-(phenylmethoxymethyl)-4,5,6,8,9,9a-hexahydropyrano[4,3-d][1,3]dioxepin-6-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(5aS,6S,8S,9aR)-2,2,5a-trimethyl-8-(phenylmethoxymethyl)-4,5,6,8,9,9a-hexahydropyrano[4,3-d][1,3]dioxepin-6-yl]propanoate
PubChem CID134938106
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Nametert-butyl 3-[(5aS,6S,8S,9aR)-2,2,5a-trimethyl-8-(phenylmethoxymethyl)-4,5,6,8,9,9a-hexahydropyrano[4,3-d][1,3]dioxepin-6-yl]propanoate
SMILESCC(C)(C)OC(=O)CC[C@@H]1O[C@H](COCc2ccccc2)C[C@H]2OC(C)(C)OCC[C@@]12C
InChIInChI=1S/C26H40O6/c1-24(2,3)32-23(27)13-12-21-26(6)14-15-29-25(4,5)31-22(26)16-20(30-21)18-28-17-19-10-8-7-9-11-19/h7-11,20-22H,12-18H2,1-6H3/t20-,21-,22+,26-/m0/s1
InChIKeyUXIVRSQYBMBTKF-IFOBJOEFSA-N
XLogP5.03
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[(5aS,6S,8S,9aR)-2,2,5a-trimethyl-8-(phenylmethoxymethyl)-4,5,6,8,9,9a-hexahydropyrano[4,3-d][1,3]dioxepin-6-yl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

2-[(4S,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethanol
CID 25058663
tert-butyl N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-phenylmethoxypropan-2-yl]-N-methylcarbamate
CID 66622747
(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
(7S)-2,2-dimethyl-7-(phenylmethoxymethyl)-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepin-5-one
CID 44605808
tert-butyl (2E,4E)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-3,4-dimethylpenta-2,4-dienoate
CID 134982180
2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate
CID 71481945
tert-butyl (2S,6S)-2-(hydroxymethyl)-6-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 124656833
cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 163289434
3-methyl-5-(phenylmethoxymethyl)oxolane-2-carboxamide
CID 91431609
[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxymethyl]-2,3-dimethyl-5-phenylmethoxypentan-2-yl] carbamate
CID 151727457
lithium (Z)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]pent-2-en-3-olate
CID 101046817
1-[(4R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]ethanone
CID 155933007

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5aS,6S,8S,9aR)-2,2,5a-trimethyl-8-(phenylmethoxymethyl)-4,5,6,8,9,9a-hexahydropyrano[4,3-d][1,3]dioxepin-6-yl]propanoate?
The IUPAC name of tert-butyl 3-[(5aS,6S,8S,9aR)-2,2,5a-trimethyl-8-(phenylmethoxymethyl)-4,5,6,8,9,9a-hexahydropyrano[4,3-d][1,3]dioxepin-6-yl]propanoate (CID 134938106) is tert-butyl 3-[(5aS,6S,8S,9aR)-2,2,5a-trimethyl-8-(phenylmethoxymethyl)-4,5,6,8,9,9a-hexahydropyrano[4,3-d][1,3]dioxepin-6-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[(5aS,6S,8S,9aR)-2,2,5a-trimethyl-8-(phenylmethoxymethyl)-4,5,6,8,9,9a-hexahydropyrano[4,3-d][1,3]dioxepin-6-yl]propanoate?
The canonical SMILES for tert-butyl 3-[(5aS,6S,8S,9aR)-2,2,5a-trimethyl-8-(phenylmethoxymethyl)-4,5,6,8,9,9a-hexahydropyrano[4,3-d][1,3]dioxepin-6-yl]propanoate is CC(C)(C)OC(=O)CC[C@@H]1O[C@H](COCc2ccccc2)C[C@H]2OC(C)(C)OCC[C@@]12C.
What is the InChIKey of tert-butyl 3-[(5aS,6S,8S,9aR)-2,2,5a-trimethyl-8-(phenylmethoxymethyl)-4,5,6,8,9,9a-hexahydropyrano[4,3-d][1,3]dioxepin-6-yl]propanoate?
The InChIKey is UXIVRSQYBMBTKF-IFOBJOEFSA-N. The full InChI is InChI=1S/C26H40O6/c1-24(2,3)32-23(27)13-12-21-26(6)14-15-29-25(4,5)31-22(26)16-20(30-21)18-28-17-19-10-8-7-9-11-19/h7-11,20-22H,12-18H2,1-6H3/t20-,21-,22+,26-/m0/s1.
What are the key properties of tert-butyl 3-[(5aS,6S,8S,9aR)-2,2,5a-trimethyl-8-(phenylmethoxymethyl)-4,5,6,8,9,9a-hexahydropyrano[4,3-d][1,3]dioxepin-6-yl]propanoate?
tert-butyl 3-[(5aS,6S,8S,9aR)-2,2,5a-trimethyl-8-(phenylmethoxymethyl)-4,5,6,8,9,9a-hexahydropyrano[4,3-d][1,3]dioxepin-6-yl]propanoate has a molecular weight of 448.60 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5aS,6S,8S,9aR)-2,2,5a-trimethyl-8-(phenylmethoxymethyl)-4,5,6,8,9,9a-hexahydropyrano[4,3-d][1,3]dioxepin-6-yl]propanoate is sourced from PubChem (CID 134938106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).