3-[(2S,4R,6R)-6-[(2S)-3-[(2R,3S,6S)-6-[(E,2R)-2-hydroxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-2-methoxypropyl]-4-phenylmethoxyoxan-2-yl]propane-1,2-diol

C33H54O7 — CID 11753345

IUPAC3-[(2S,4R,6R)-6-[(2S)-3-[(2R,3S,6S)-6-[(E,2R)-2-hydroxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-2-methoxypropyl]-4-phenylmethoxyoxan-2-yl]propane-1,2-diol
SMILESCO[C@@H](C[C@@H]1C[C@H](OCc2ccccc2)C[C@H](CC(O)CO)O1)C[C@H]1O[C@H](C[C@@H](O)/C=C/CC(C)C)CC[C@@H]1C
InChIInChI=1S/C33H54O7/c1-23(2)9-8-12-26(35)15-28-14-13-24(3)33(40-28)20-29(37-4)17-32-19-30(18-31(39-32)16-27(36)21-34)38-22-25-10-6-5-7-11-25/h5-8,10-12,23-24,26-36H,9,13-22H2,1-4H3/b12-8+/t24-,26-,27?,28-,29-,30+,31-,32+,33+/m0/s1
InChIKeyBXOMKLMGPQISHE-NGJQQUNTSA-N
MW562.79 g/mol
LogP5.19
Rot. Bonds16

About 3-[(2S,4R,6R)-6-[(2S)-3-[(2R,3S,6S)-6-[(E,2R)-2-hydroxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-2-methoxypropyl]-4-phenylmethoxyoxan-2-yl]propane-1,2-diol

3-[(2S,4R,6R)-6-[(2S)-3-[(2R,3S,6S)-6-[(E,2R)-2-hydroxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-2-methoxypropyl]-4-phenylmethoxyoxan-2-yl]propane-1,2-diol (PubChem CID 11753345) has the molecular formula C33H54O7 and a molecular weight of 562.79 g/mol. Its IUPAC name is 3-[(2S,4R,6R)-6-[(2S)-3-[(2R,3S,6S)-6-[(E,2R)-2-hydroxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-2-methoxypropyl]-4-phenylmethoxyoxan-2-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(2S,4R,6R)-6-[(2S)-3-[(2R,3S,6S)-6-[(E,2R)-2-hydroxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-2-methoxypropyl]-4-phenylmethoxyoxan-2-yl]propane-1,2-diol
PubChem CID11753345
Molecular FormulaC33H54O7
Molecular Weight562.79 g/mol
Exact Mass562.39
IUPAC Name3-[(2S,4R,6R)-6-[(2S)-3-[(2R,3S,6S)-6-[(E,2R)-2-hydroxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-2-methoxypropyl]-4-phenylmethoxyoxan-2-yl]propane-1,2-diol
SMILESCO[C@@H](C[C@@H]1C[C@H](OCc2ccccc2)C[C@H](CC(O)CO)O1)C[C@H]1O[C@H](C[C@@H](O)/C=C/CC(C)C)CC[C@@H]1C
InChIInChI=1S/C33H54O7/c1-23(2)9-8-12-26(35)15-28-14-13-24(3)33(40-28)20-29(37-4)17-32-19-30(18-31(39-32)16-27(36)21-34)38-22-25-10-6-5-7-11-25/h5-8,10-12,23-24,26-36H,9,13-22H2,1-4H3/b12-8+/t24-,26-,27?,28-,29-,30+,31-,32+,33+/m0/s1
InChIKeyBXOMKLMGPQISHE-NGJQQUNTSA-N
XLogP5.19
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.79
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(2S,4R,6R)-6-[(2S)-3-[(2R,3S,6S)-6-[(E,2R)-2-hydroxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-2-methoxypropyl]-4-phenylmethoxyoxan-2-yl]propane-1,2-diol with MolForge

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Related Compounds

[(E,2R)-1-[(2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]-2-methoxypropyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl] acetate
CID 11764367
(E)-1-[(2S,5S,6R)-6-[(2S)-2-methoxy-3-[(2R,4R,6S)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]propyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-one
CID 11181668
2-[(2R,4R,6R)-6-[(2R)-3-[(2S,6S)-6-[(2R)-2-hydroxydodec-11-ynyl]oxan-2-yl]-2-methoxypropyl]-4-phenylmethoxyoxan-2-yl]acetaldehyde
CID 11628376
propan-2-yl (2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(cyanomethyl)oxan-2-yl]-2-methoxypropyl]-5-methyloxane-2-carboxylate
CID 102208366
[(3R,6R)-6-(2,3-dihydroxypropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 134838937
3-[(1R,3S)-3-phenylmethoxycyclohexyl]oxypropane-1,2-diol
CID 59659244
3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propane-1,2-diol
CID 10496214
(4R,6S)-2-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 71106611
2-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]ethanol
CID 11292059
(5S)-3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 122657901
3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 12882576
(2S)-1-[(2R,6S)-6-[(2S)-2-methyl-3-phenylmethoxypropyl]oxan-2-yl]pent-4-en-2-ol
CID 134833558

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4R,6R)-6-[(2S)-3-[(2R,3S,6S)-6-[(E,2R)-2-hydroxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-2-methoxypropyl]-4-phenylmethoxyoxan-2-yl]propane-1,2-diol?
The IUPAC name of 3-[(2S,4R,6R)-6-[(2S)-3-[(2R,3S,6S)-6-[(E,2R)-2-hydroxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-2-methoxypropyl]-4-phenylmethoxyoxan-2-yl]propane-1,2-diol (CID 11753345) is 3-[(2S,4R,6R)-6-[(2S)-3-[(2R,3S,6S)-6-[(E,2R)-2-hydroxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-2-methoxypropyl]-4-phenylmethoxyoxan-2-yl]propane-1,2-diol.
What is the SMILES notation for 3-[(2S,4R,6R)-6-[(2S)-3-[(2R,3S,6S)-6-[(E,2R)-2-hydroxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-2-methoxypropyl]-4-phenylmethoxyoxan-2-yl]propane-1,2-diol?
The canonical SMILES for 3-[(2S,4R,6R)-6-[(2S)-3-[(2R,3S,6S)-6-[(E,2R)-2-hydroxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-2-methoxypropyl]-4-phenylmethoxyoxan-2-yl]propane-1,2-diol is CO[C@@H](C[C@@H]1C[C@H](OCc2ccccc2)C[C@H](CC(O)CO)O1)C[C@H]1O[C@H](C[C@@H](O)/C=C/CC(C)C)CC[C@@H]1C.
What is the InChIKey of 3-[(2S,4R,6R)-6-[(2S)-3-[(2R,3S,6S)-6-[(E,2R)-2-hydroxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-2-methoxypropyl]-4-phenylmethoxyoxan-2-yl]propane-1,2-diol?
The InChIKey is BXOMKLMGPQISHE-NGJQQUNTSA-N. The full InChI is InChI=1S/C33H54O7/c1-23(2)9-8-12-26(35)15-28-14-13-24(3)33(40-28)20-29(37-4)17-32-19-30(18-31(39-32)16-27(36)21-34)38-22-25-10-6-5-7-11-25/h5-8,10-12,23-24,26-36H,9,13-22H2,1-4H3/b12-8+/t24-,26-,27?,28-,29-,30+,31-,32+,33+/m0/s1.
What are the key properties of 3-[(2S,4R,6R)-6-[(2S)-3-[(2R,3S,6S)-6-[(E,2R)-2-hydroxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-2-methoxypropyl]-4-phenylmethoxyoxan-2-yl]propane-1,2-diol?
3-[(2S,4R,6R)-6-[(2S)-3-[(2R,3S,6S)-6-[(E,2R)-2-hydroxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-2-methoxypropyl]-4-phenylmethoxyoxan-2-yl]propane-1,2-diol has a molecular weight of 562.79 g/mol, XLogP of 5.19, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R,6R)-6-[(2S)-3-[(2R,3S,6S)-6-[(E,2R)-2-hydroxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-2-methoxypropyl]-4-phenylmethoxyoxan-2-yl]propane-1,2-diol is sourced from PubChem (CID 11753345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).