(Z)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl]sulfanylpent-3-en-2-one

C44H54O11S — CID 10795380

IUPAC(Z)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl]sulfanylpent-3-en-2-one
SMILESC/C=C(\S[C@@H]1[C@@H](OC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(C)=O
InChIInChI=1S/C44H54O11S/c1-7-34(28(2)45)56-40-38(48-25-31-21-15-10-16-22-31)35(47-24-30-19-13-9-14-20-30)32(26-46-23-29-17-11-8-12-18-29)51-42(40)49-27-33-36-37(53-43(3,4)52-36)39-41(50-33)55-44(5,6)54-39/h7-22,32-33,35-42H,23-27H2,1-6H3/b34-7-/t32-,33-,35-,36+,37+,38+,39-,40+,41-,42+/m1/s1
InChIKeyHCJUZFHECHEVBW-LOLNBNPWSA-N
MW790.97 g/mol
LogP7.11
Rot. Bonds16

About (Z)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl]sulfanylpent-3-en-2-one

(Z)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl]sulfanylpent-3-en-2-one (PubChem CID 10795380) has the molecular formula C44H54O11S and a molecular weight of 790.97 g/mol. Its IUPAC name is (Z)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl]sulfanylpent-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl]sulfanylpent-3-en-2-one
PubChem CID10795380
Molecular FormulaC44H54O11S
Molecular Weight790.97 g/mol
Exact Mass790.34
IUPAC Name(Z)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl]sulfanylpent-3-en-2-one
SMILESC/C=C(\S[C@@H]1[C@@H](OC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(C)=O
InChIInChI=1S/C44H54O11S/c1-7-34(28(2)45)56-40-38(48-25-31-21-15-10-16-22-31)35(47-24-30-19-13-9-14-20-30)32(26-46-23-29-17-11-8-12-18-29)51-42(40)49-27-33-36-37(53-43(3,4)52-36)39-41(50-33)55-44(5,6)54-39/h7-22,32-33,35-42H,23-27H2,1-6H3/b34-7-/t32-,33-,35-,36+,37+,38+,39-,40+,41-,42+/m1/s1
InChIKeyHCJUZFHECHEVBW-LOLNBNPWSA-N
XLogP7.11
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.97
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl]sulfanylpent-3-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

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[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl] 2,2-dimethylpropanoate
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(6R,9S)-8-[[(2S,5R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
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(1S,2R,6R,8R,9S)-8-[[(2R,4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 10676128

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl]sulfanylpent-3-en-2-one?
The IUPAC name of (Z)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl]sulfanylpent-3-en-2-one (CID 10795380) is (Z)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl]sulfanylpent-3-en-2-one.
What is the SMILES notation for (Z)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl]sulfanylpent-3-en-2-one?
The canonical SMILES for (Z)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl]sulfanylpent-3-en-2-one is C/C=C(\S[C@@H]1[C@@H](OC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(C)=O.
What is the InChIKey of (Z)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl]sulfanylpent-3-en-2-one?
The InChIKey is HCJUZFHECHEVBW-LOLNBNPWSA-N. The full InChI is InChI=1S/C44H54O11S/c1-7-34(28(2)45)56-40-38(48-25-31-21-15-10-16-22-31)35(47-24-30-19-13-9-14-20-30)32(26-46-23-29-17-11-8-12-18-29)51-42(40)49-27-33-36-37(53-43(3,4)52-36)39-41(50-33)55-44(5,6)54-39/h7-22,32-33,35-42H,23-27H2,1-6H3/b34-7-/t32-,33-,35-,36+,37+,38+,39-,40+,41-,42+/m1/s1.
What are the key properties of (Z)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl]sulfanylpent-3-en-2-one?
(Z)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl]sulfanylpent-3-en-2-one has a molecular weight of 790.97 g/mol, XLogP of 7.11, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl]sulfanylpent-3-en-2-one is sourced from PubChem (CID 10795380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).