[(3R,6S)-4,5-diacetyloxy-6-[(R)-(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]sulfanyloxan-3-yl] acetate

C32H42O8S — CID 155932492

IUPAC[(3R,6S)-4,5-diacetyloxy-6-[(R)-(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]sulfanyloxan-3-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)[C@H](S[C@H](c2ccccc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)OC[C@H]1OC(C)=O
InChIInChI=1S/C32H42O8S/c1-18(33)38-25-17-37-30(28(40-20(3)35)27(25)39-19(2)34)41-29(21-13-11-10-12-14-21)22-15-23(31(4,5)6)26(36)24(16-22)32(7,8)9/h10-16,25,27-30,36H,17H2,1-9H3/t25-,27?,28?,29-,30+/m1/s1
InChIKeyYONVDBVMNAYLDX-XVLRFGCZSA-N
MW586.75 g/mol
LogP5.96
Rot. Bonds7

About [(3R,6S)-4,5-diacetyloxy-6-[(R)-(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]sulfanyloxan-3-yl] acetate

[(3R,6S)-4,5-diacetyloxy-6-[(R)-(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]sulfanyloxan-3-yl] acetate (PubChem CID 155932492) has the molecular formula C32H42O8S and a molecular weight of 586.75 g/mol. Its IUPAC name is [(3R,6S)-4,5-diacetyloxy-6-[(R)-(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]sulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,6S)-4,5-diacetyloxy-6-[(R)-(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]sulfanyloxan-3-yl] acetate
PubChem CID155932492
Molecular FormulaC32H42O8S
Molecular Weight586.75 g/mol
Exact Mass586.26
IUPAC Name[(3R,6S)-4,5-diacetyloxy-6-[(R)-(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]sulfanyloxan-3-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)[C@H](S[C@H](c2ccccc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)OC[C@H]1OC(C)=O
InChIInChI=1S/C32H42O8S/c1-18(33)38-25-17-37-30(28(40-20(3)35)27(25)39-19(2)34)41-29(21-13-11-10-12-14-21)22-15-23(31(4,5)6)26(36)24(16-22)32(7,8)9/h10-16,25,27-30,36H,17H2,1-9H3/t25-,27?,28?,29-,30+/m1/s1
InChIKeyYONVDBVMNAYLDX-XVLRFGCZSA-N
XLogP5.96
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.75
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-4,5-diacetyloxy-6-[(R)-(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]sulfanyloxan-3-yl] acetate?
The IUPAC name of [(3R,6S)-4,5-diacetyloxy-6-[(R)-(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]sulfanyloxan-3-yl] acetate (CID 155932492) is [(3R,6S)-4,5-diacetyloxy-6-[(R)-(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]sulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(3R,6S)-4,5-diacetyloxy-6-[(R)-(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]sulfanyloxan-3-yl] acetate?
The canonical SMILES for [(3R,6S)-4,5-diacetyloxy-6-[(R)-(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]sulfanyloxan-3-yl] acetate is CC(=O)OC1C(OC(C)=O)[C@H](S[C@H](c2ccccc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)OC[C@H]1OC(C)=O.
What is the InChIKey of [(3R,6S)-4,5-diacetyloxy-6-[(R)-(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]sulfanyloxan-3-yl] acetate?
The InChIKey is YONVDBVMNAYLDX-XVLRFGCZSA-N. The full InChI is InChI=1S/C32H42O8S/c1-18(33)38-25-17-37-30(28(40-20(3)35)27(25)39-19(2)34)41-29(21-13-11-10-12-14-21)22-15-23(31(4,5)6)26(36)24(16-22)32(7,8)9/h10-16,25,27-30,36H,17H2,1-9H3/t25-,27?,28?,29-,30+/m1/s1.
What are the key properties of [(3R,6S)-4,5-diacetyloxy-6-[(R)-(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]sulfanyloxan-3-yl] acetate?
[(3R,6S)-4,5-diacetyloxy-6-[(R)-(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]sulfanyloxan-3-yl] acetate has a molecular weight of 586.75 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-4,5-diacetyloxy-6-[(R)-(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]sulfanyloxan-3-yl] acetate is sourced from PubChem (CID 155932492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).