[(1R,3S,5R,6S,8R,10S,12R,14S,15R,17S)-14-hydroxy-15-(methoxymethyl)-14-methyl-6-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-5-yl] acetate

C27H38O9 — CID 101469622

IUPAC[(1R,3S,5R,6S,8R,10S,12R,14S,15R,17S)-14-hydroxy-15-(methoxymethyl)-14-methyl-6-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-5-yl] acetate
SMILESCOC[C@H]1O[C@H]2C[C@H]3O[C@H]4C[C@@H](OC(C)=O)[C@H](COCc5ccccc5)O[C@@H]4C[C@@H]3O[C@@H]2C[C@]1(C)O
InChIInChI=1S/C27H38O9/c1-16(28)32-23-11-19-21(35-25(23)14-31-13-17-7-5-4-6-8-17)9-20-18(33-19)10-22-24(34-20)12-27(2,29)26(36-22)15-30-3/h4-8,18-26,29H,9-15H2,1-3H3/t18-,19+,20+,21-,22+,23-,24-,25+,26-,27+/m1/s1
InChIKeyMZSSHNVQGHRKMZ-HZOKJTKUSA-N
MW506.59 g/mol
LogP2.16
Rot. Bonds7

About [(1R,3S,5R,6S,8R,10S,12R,14S,15R,17S)-14-hydroxy-15-(methoxymethyl)-14-methyl-6-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-5-yl] acetate

[(1R,3S,5R,6S,8R,10S,12R,14S,15R,17S)-14-hydroxy-15-(methoxymethyl)-14-methyl-6-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-5-yl] acetate (PubChem CID 101469622) has the molecular formula C27H38O9 and a molecular weight of 506.59 g/mol. Its IUPAC name is [(1R,3S,5R,6S,8R,10S,12R,14S,15R,17S)-14-hydroxy-15-(methoxymethyl)-14-methyl-6-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-5-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,5R,6S,8R,10S,12R,14S,15R,17S)-14-hydroxy-15-(methoxymethyl)-14-methyl-6-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-5-yl] acetate
PubChem CID101469622
Molecular FormulaC27H38O9
Molecular Weight506.59 g/mol
Exact Mass506.25
IUPAC Name[(1R,3S,5R,6S,8R,10S,12R,14S,15R,17S)-14-hydroxy-15-(methoxymethyl)-14-methyl-6-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-5-yl] acetate
SMILESCOC[C@H]1O[C@H]2C[C@H]3O[C@H]4C[C@@H](OC(C)=O)[C@H](COCc5ccccc5)O[C@@H]4C[C@@H]3O[C@@H]2C[C@]1(C)O
InChIInChI=1S/C27H38O9/c1-16(28)32-23-11-19-21(35-25(23)14-31-13-17-7-5-4-6-8-17)9-20-18(33-19)10-22-24(34-20)12-27(2,29)26(36-22)15-30-3/h4-8,18-26,29H,9-15H2,1-3H3/t18-,19+,20+,21-,22+,23-,24-,25+,26-,27+/m1/s1
InChIKeyMZSSHNVQGHRKMZ-HZOKJTKUSA-N
XLogP2.16
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(1R,3S,5R,6S,8R,10S,12R,14S,15R,17S)-14-hydroxy-15-(methoxymethyl)-14-methyl-6-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-5-yl] acetate with MolForge

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Related Compounds

[6-acetyloxy-3-methyl-2-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 58326011
methyl (2S,3aR,5R,6R,7S,7aR)-7-acetyloxy-6-hydroxy-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate
CID 67540516
[(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate
CID 101497440
1-[(4R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]ethanone
CID 155933007
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-bromo-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 10983380
[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066
[(2S,3R,5S,6R)-2-deuterio-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-3-yl] acetate
CID 53243071
2-[(2R,3R,4R,5R,6R)-4-acetyloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 11226405
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-6-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 25193340
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
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CID 134852857

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5R,6S,8R,10S,12R,14S,15R,17S)-14-hydroxy-15-(methoxymethyl)-14-methyl-6-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-5-yl] acetate?
The IUPAC name of [(1R,3S,5R,6S,8R,10S,12R,14S,15R,17S)-14-hydroxy-15-(methoxymethyl)-14-methyl-6-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-5-yl] acetate (CID 101469622) is [(1R,3S,5R,6S,8R,10S,12R,14S,15R,17S)-14-hydroxy-15-(methoxymethyl)-14-methyl-6-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-5-yl] acetate.
What is the SMILES notation for [(1R,3S,5R,6S,8R,10S,12R,14S,15R,17S)-14-hydroxy-15-(methoxymethyl)-14-methyl-6-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-5-yl] acetate?
The canonical SMILES for [(1R,3S,5R,6S,8R,10S,12R,14S,15R,17S)-14-hydroxy-15-(methoxymethyl)-14-methyl-6-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-5-yl] acetate is COC[C@H]1O[C@H]2C[C@H]3O[C@H]4C[C@@H](OC(C)=O)[C@H](COCc5ccccc5)O[C@@H]4C[C@@H]3O[C@@H]2C[C@]1(C)O.
What is the InChIKey of [(1R,3S,5R,6S,8R,10S,12R,14S,15R,17S)-14-hydroxy-15-(methoxymethyl)-14-methyl-6-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-5-yl] acetate?
The InChIKey is MZSSHNVQGHRKMZ-HZOKJTKUSA-N. The full InChI is InChI=1S/C27H38O9/c1-16(28)32-23-11-19-21(35-25(23)14-31-13-17-7-5-4-6-8-17)9-20-18(33-19)10-22-24(34-20)12-27(2,29)26(36-22)15-30-3/h4-8,18-26,29H,9-15H2,1-3H3/t18-,19+,20+,21-,22+,23-,24-,25+,26-,27+/m1/s1.
What are the key properties of [(1R,3S,5R,6S,8R,10S,12R,14S,15R,17S)-14-hydroxy-15-(methoxymethyl)-14-methyl-6-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-5-yl] acetate?
[(1R,3S,5R,6S,8R,10S,12R,14S,15R,17S)-14-hydroxy-15-(methoxymethyl)-14-methyl-6-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-5-yl] acetate has a molecular weight of 506.59 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5R,6S,8R,10S,12R,14S,15R,17S)-14-hydroxy-15-(methoxymethyl)-14-methyl-6-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-5-yl] acetate is sourced from PubChem (CID 101469622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).