benzyl (2'S,4R,4'aR,5R,7'aS)-5-[(R)-hydroxy-(2-methyl-1,3-dithian-2-yl)methyl]-2,2-dimethyl-6'-oxo-2'-phenylspiro[1,3-dioxolane-4,7'-4,4a-dihydrofuro[3,2-d][1,3]dioxine]-7'a-carboxylate

C30H34O9S2 — CID 10897316

IUPACbenzyl (2'S,4R,4'aR,5R,7'aS)-5-[(R)-hydroxy-(2-methyl-1,3-dithian-2-yl)methyl]-2,2-dimethyl-6'-oxo-2'-phenylspiro[1,3-dioxolane-4,7'-4,4a-dihydrofuro[3,2-d][1,3]dioxine]-7'a-carboxylate
SMILESCC1(C)O[C@H]([C@@H](O)C2(C)SCCCS2)[C@]2(O1)C(=O)O[C@@H]1CO[C@H](c3ccccc3)O[C@@]12C(=O)OCc1ccccc1
InChIInChI=1S/C30H34O9S2/c1-27(2)37-23(22(31)28(3)40-15-10-16-41-28)30(39-27)26(33)36-21-18-34-24(20-13-8-5-9-14-20)38-29(21,30)25(32)35-17-19-11-6-4-7-12-19/h4-9,11-14,21-24,31H,10,15-18H2,1-3H3/t21-,22-,23-,24+,29-,30+/m1/s1
InChIKeyWTASUHWJIRXLQI-QRKLQUIJSA-N
MW602.73 g/mol
LogP3.98
Rot. Bonds6

About benzyl (2'S,4R,4'aR,5R,7'aS)-5-[(R)-hydroxy-(2-methyl-1,3-dithian-2-yl)methyl]-2,2-dimethyl-6'-oxo-2'-phenylspiro[1,3-dioxolane-4,7'-4,4a-dihydrofuro[3,2-d][1,3]dioxine]-7'a-carboxylate

benzyl (2'S,4R,4'aR,5R,7'aS)-5-[(R)-hydroxy-(2-methyl-1,3-dithian-2-yl)methyl]-2,2-dimethyl-6'-oxo-2'-phenylspiro[1,3-dioxolane-4,7'-4,4a-dihydrofuro[3,2-d][1,3]dioxine]-7'a-carboxylate (PubChem CID 10897316) has the molecular formula C30H34O9S2 and a molecular weight of 602.73 g/mol. Its IUPAC name is benzyl (2'S,4R,4'aR,5R,7'aS)-5-[(R)-hydroxy-(2-methyl-1,3-dithian-2-yl)methyl]-2,2-dimethyl-6'-oxo-2'-phenylspiro[1,3-dioxolane-4,7'-4,4a-dihydrofuro[3,2-d][1,3]dioxine]-7'a-carboxylate.

Molecular Properties

Compound Namebenzyl (2'S,4R,4'aR,5R,7'aS)-5-[(R)-hydroxy-(2-methyl-1,3-dithian-2-yl)methyl]-2,2-dimethyl-6'-oxo-2'-phenylspiro[1,3-dioxolane-4,7'-4,4a-dihydrofuro[3,2-d][1,3]dioxine]-7'a-carboxylate
PubChem CID10897316
Molecular FormulaC30H34O9S2
Molecular Weight602.73 g/mol
Exact Mass602.16
IUPAC Namebenzyl (2'S,4R,4'aR,5R,7'aS)-5-[(R)-hydroxy-(2-methyl-1,3-dithian-2-yl)methyl]-2,2-dimethyl-6'-oxo-2'-phenylspiro[1,3-dioxolane-4,7'-4,4a-dihydrofuro[3,2-d][1,3]dioxine]-7'a-carboxylate
SMILESCC1(C)O[C@H]([C@@H](O)C2(C)SCCCS2)[C@]2(O1)C(=O)O[C@@H]1CO[C@H](c3ccccc3)O[C@@]12C(=O)OCc1ccccc1
InChIInChI=1S/C30H34O9S2/c1-27(2)37-23(22(31)28(3)40-15-10-16-41-28)30(39-27)26(33)36-21-18-34-24(20-13-8-5-9-14-20)38-29(21,30)25(32)35-17-19-11-6-4-7-12-19/h4-9,11-14,21-24,31H,10,15-18H2,1-3H3/t21-,22-,23-,24+,29-,30+/m1/s1
InChIKeyWTASUHWJIRXLQI-QRKLQUIJSA-N
XLogP3.98
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.73
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze benzyl (2'S,4R,4'aR,5R,7'aS)-5-[(R)-hydroxy-(2-methyl-1,3-dithian-2-yl)methyl]-2,2-dimethyl-6'-oxo-2'-phenylspiro[1,3-dioxolane-4,7'-4,4a-dihydrofuro[3,2-d][1,3]dioxine]-7'a-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,5R,6S,9S,12S)-12-[(2R)-2-[(4R)-5-[(1R)-1-(methoxymethoxy)propyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one
CID 162416213
Benzyl 2-[[5-[1-hydroxy-2,3-bis(phenylmethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithiane-2-carboxylate
CID 58512681
methyl (2S,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-2-[hydroxy-[(2R,4S,5R)-2-methoxy-3-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]methyl]-5-methyloxane-2-carboxylate
CID 117946595
methyl (2S,4R,5R)-6-[(2S,3S)-3,4-diacetyloxybutan-2-yl]-2-[hydroxy-[(2R,4R,5R)-3-hydroxy-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]methyl]-4,5-dimethyloxane-2-carboxylate
CID 117946625
methyl (2S,4R,5R)-6-[(2S,3S)-3,4-diacetyloxybutan-2-yl]-2-[hydroxy-[(2R,4S,5R)-2-methoxy-3-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]methyl]-4,5-dimethyloxane-2-carboxylate
CID 117946631
methyl (3R,4S,6S)-6-[(2S,4S,5R)-2-(2-benzylsulfanylethoxy)-6-methoxycarbonyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-3-hydroxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate
CID 124098687
methyl (2S,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate
CID 124098689
methyl (3R,4S,6S)-6-(2-benzylsulfanylethoxy)-4-hydroxy-3,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 124098690
methyl (2R,3aR,6S,7aS)-6-(2-benzylsulfanylethoxy)-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate
CID 124098691
methyl (3R,4S,6S)-6-(6-benzylsulfanylhexoxy)-3-hydroxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate
CID 124098697
methyl (2R,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate
CID 124098698
methyl (2R,3aR,6S,7S)-6-(2-benzylsulfanylethoxy)-7-butoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate
CID 124100607

Frequently Asked Questions

What is the IUPAC name of benzyl (2'S,4R,4'aR,5R,7'aS)-5-[(R)-hydroxy-(2-methyl-1,3-dithian-2-yl)methyl]-2,2-dimethyl-6'-oxo-2'-phenylspiro[1,3-dioxolane-4,7'-4,4a-dihydrofuro[3,2-d][1,3]dioxine]-7'a-carboxylate?
The IUPAC name of benzyl (2'S,4R,4'aR,5R,7'aS)-5-[(R)-hydroxy-(2-methyl-1,3-dithian-2-yl)methyl]-2,2-dimethyl-6'-oxo-2'-phenylspiro[1,3-dioxolane-4,7'-4,4a-dihydrofuro[3,2-d][1,3]dioxine]-7'a-carboxylate (CID 10897316) is benzyl (2'S,4R,4'aR,5R,7'aS)-5-[(R)-hydroxy-(2-methyl-1,3-dithian-2-yl)methyl]-2,2-dimethyl-6'-oxo-2'-phenylspiro[1,3-dioxolane-4,7'-4,4a-dihydrofuro[3,2-d][1,3]dioxine]-7'a-carboxylate.
What is the SMILES notation for benzyl (2'S,4R,4'aR,5R,7'aS)-5-[(R)-hydroxy-(2-methyl-1,3-dithian-2-yl)methyl]-2,2-dimethyl-6'-oxo-2'-phenylspiro[1,3-dioxolane-4,7'-4,4a-dihydrofuro[3,2-d][1,3]dioxine]-7'a-carboxylate?
The canonical SMILES for benzyl (2'S,4R,4'aR,5R,7'aS)-5-[(R)-hydroxy-(2-methyl-1,3-dithian-2-yl)methyl]-2,2-dimethyl-6'-oxo-2'-phenylspiro[1,3-dioxolane-4,7'-4,4a-dihydrofuro[3,2-d][1,3]dioxine]-7'a-carboxylate is CC1(C)O[C@H]([C@@H](O)C2(C)SCCCS2)[C@]2(O1)C(=O)O[C@@H]1CO[C@H](c3ccccc3)O[C@@]12C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2'S,4R,4'aR,5R,7'aS)-5-[(R)-hydroxy-(2-methyl-1,3-dithian-2-yl)methyl]-2,2-dimethyl-6'-oxo-2'-phenylspiro[1,3-dioxolane-4,7'-4,4a-dihydrofuro[3,2-d][1,3]dioxine]-7'a-carboxylate?
The InChIKey is WTASUHWJIRXLQI-QRKLQUIJSA-N. The full InChI is InChI=1S/C30H34O9S2/c1-27(2)37-23(22(31)28(3)40-15-10-16-41-28)30(39-27)26(33)36-21-18-34-24(20-13-8-5-9-14-20)38-29(21,30)25(32)35-17-19-11-6-4-7-12-19/h4-9,11-14,21-24,31H,10,15-18H2,1-3H3/t21-,22-,23-,24+,29-,30+/m1/s1.
What are the key properties of benzyl (2'S,4R,4'aR,5R,7'aS)-5-[(R)-hydroxy-(2-methyl-1,3-dithian-2-yl)methyl]-2,2-dimethyl-6'-oxo-2'-phenylspiro[1,3-dioxolane-4,7'-4,4a-dihydrofuro[3,2-d][1,3]dioxine]-7'a-carboxylate?
benzyl (2'S,4R,4'aR,5R,7'aS)-5-[(R)-hydroxy-(2-methyl-1,3-dithian-2-yl)methyl]-2,2-dimethyl-6'-oxo-2'-phenylspiro[1,3-dioxolane-4,7'-4,4a-dihydrofuro[3,2-d][1,3]dioxine]-7'a-carboxylate has a molecular weight of 602.73 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2'S,4R,4'aR,5R,7'aS)-5-[(R)-hydroxy-(2-methyl-1,3-dithian-2-yl)methyl]-2,2-dimethyl-6'-oxo-2'-phenylspiro[1,3-dioxolane-4,7'-4,4a-dihydrofuro[3,2-d][1,3]dioxine]-7'a-carboxylate is sourced from PubChem (CID 10897316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).