(3aS,4S,6S,6aS)-4,6-bis[(4-tert-butylphenoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole

C29H40O4S — CID 132536002

IUPAC(3aS,4S,6S,6aS)-4,6-bis[(4-tert-butylphenoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
SMILESCC1(C)O[C@H]2[C@H](O1)[C@H](COc1ccc(C(C)(C)C)cc1)S[C@H]2COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H40O4S/c1-27(2,3)19-9-13-21(14-10-19)30-17-23-25-26(33-29(7,8)32-25)24(34-23)18-31-22-15-11-20(12-16-22)28(4,5)6/h9-16,23-26H,17-18H2,1-8H3/t23-,24-,25+,26+/m0/s1
InChIKeyBTJVHNBANJVRJA-QEGGNFSNSA-N
MW484.70 g/mol
LogP6.74
Rot. Bonds6

About (3aS,4S,6S,6aS)-4,6-bis[(4-tert-butylphenoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole

(3aS,4S,6S,6aS)-4,6-bis[(4-tert-butylphenoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole (PubChem CID 132536002) has the molecular formula C29H40O4S and a molecular weight of 484.70 g/mol. Its IUPAC name is (3aS,4S,6S,6aS)-4,6-bis[(4-tert-butylphenoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,4S,6S,6aS)-4,6-bis[(4-tert-butylphenoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
PubChem CID132536002
Molecular FormulaC29H40O4S
Molecular Weight484.70 g/mol
Exact Mass484.26
IUPAC Name(3aS,4S,6S,6aS)-4,6-bis[(4-tert-butylphenoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
SMILESCC1(C)O[C@H]2[C@H](O1)[C@H](COc1ccc(C(C)(C)C)cc1)S[C@H]2COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H40O4S/c1-27(2,3)19-9-13-21(14-10-19)30-17-23-25-26(33-29(7,8)32-25)24(34-23)18-31-22-15-11-20(12-16-22)28(4,5)6/h9-16,23-26H,17-18H2,1-8H3/t23-,24-,25+,26+/m0/s1
InChIKeyBTJVHNBANJVRJA-QEGGNFSNSA-N
XLogP6.74
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.70
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,4S,6S,6aS)-4,6-bis[(4-tert-butylphenoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole with MolForge

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Related Compounds

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CID 89180979
2-[(4-tert-butylphenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione
CID 170924004
2-[[4-[1,1-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]ethyl]phenoxy]methyl]oxirane
CID 90352627
1-tert-butyl-4-[[(1S)-2-methylcyclohexyl]methoxy]benzene
CID 144526488
4-[(4-tert-butylphenoxy)methyl]piperidine;hydrochloride
CID 46735634
copper 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis[(4-tert-butylphenoxy)methyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173340670
2-[(4-tert-butylphenoxy)methyl]-N-methylcyclopropan-1-amine
CID 112547457
4-[4-[[(4S,5S)-5-[[4-(4-carboxyphenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]benzoic acid
CID 54078381
2-[[4-(4-tert-butylphenyl)sulfonylphenoxy]methyl]oxirane
CID 22346063
(5S)-5-[(4-tert-butylphenoxy)methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 67060987
(4S)-2,2-dimethyl-4-[(4-phenoxyphenoxy)methyl]-1,3-dioxolane
CID 57225291
7-[[(3aR,4R,6R,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-6-yl]methoxy]-3-bromoquinolin-2-amine
CID 146348256

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6S,6aS)-4,6-bis[(4-tert-butylphenoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole?
The IUPAC name of (3aS,4S,6S,6aS)-4,6-bis[(4-tert-butylphenoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole (CID 132536002) is (3aS,4S,6S,6aS)-4,6-bis[(4-tert-butylphenoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aS,4S,6S,6aS)-4,6-bis[(4-tert-butylphenoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole?
The canonical SMILES for (3aS,4S,6S,6aS)-4,6-bis[(4-tert-butylphenoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole is CC1(C)O[C@H]2[C@H](O1)[C@H](COc1ccc(C(C)(C)C)cc1)S[C@H]2COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (3aS,4S,6S,6aS)-4,6-bis[(4-tert-butylphenoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole?
The InChIKey is BTJVHNBANJVRJA-QEGGNFSNSA-N. The full InChI is InChI=1S/C29H40O4S/c1-27(2,3)19-9-13-21(14-10-19)30-17-23-25-26(33-29(7,8)32-25)24(34-23)18-31-22-15-11-20(12-16-22)28(4,5)6/h9-16,23-26H,17-18H2,1-8H3/t23-,24-,25+,26+/m0/s1.
What are the key properties of (3aS,4S,6S,6aS)-4,6-bis[(4-tert-butylphenoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole?
(3aS,4S,6S,6aS)-4,6-bis[(4-tert-butylphenoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole has a molecular weight of 484.70 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6S,6aS)-4,6-bis[(4-tert-butylphenoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole is sourced from PubChem (CID 132536002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).