(2S,3R,5R)-5-[(1R)-1-[(2R,4aS,6S,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-hydroxyethyl]-2-[(3R)-3-methoxy-4-methylpent-4-enyl]-2-methyloxolan-3-ol

C31H53BrO7 — CID 44551049

IUPAC(2S,3R,5R)-5-[(1R)-1-[(2R,4aS,6S,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-hydroxyethyl]-2-[(3R)-3-methoxy-4-methylpent-4-enyl]-2-methyloxolan-3-ol
SMILESC=C(C)[C@@H](CC[C@]1(C)O[C@@H]([C@](C)(O)[C@@H]2CC[C@H]3O[C@@H]([C@]4(C)CC[C@@H](Br)C(C)(C)O4)CC[C@]3(C)O2)C[C@H]1O)OC
InChIInChI=1S/C31H53BrO7/c1-19(2)20(35-9)12-15-28(5)22(33)18-26(38-28)31(8,34)25-11-10-23-29(6,37-25)17-14-24(36-23)30(7)16-13-21(32)27(3,4)39-30/h20-26,33-34H,1,10-18H2,2-9H3/t20-,21-,22-,23-,24-,25+,26-,28+,29+,30+,31-/m1/s1
InChIKeyQDLARPIFFMRRKI-VKHGRQBQSA-N
MW617.66 g/mol
LogP5.61
Rot. Bonds8

About (2S,3R,5R)-5-[(1R)-1-[(2R,4aS,6S,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-hydroxyethyl]-2-[(3R)-3-methoxy-4-methylpent-4-enyl]-2-methyloxolan-3-ol

(2S,3R,5R)-5-[(1R)-1-[(2R,4aS,6S,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-hydroxyethyl]-2-[(3R)-3-methoxy-4-methylpent-4-enyl]-2-methyloxolan-3-ol (PubChem CID 44551049) has the molecular formula C31H53BrO7 and a molecular weight of 617.66 g/mol. Its IUPAC name is (2S,3R,5R)-5-[(1R)-1-[(2R,4aS,6S,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-hydroxyethyl]-2-[(3R)-3-methoxy-4-methylpent-4-enyl]-2-methyloxolan-3-ol.

Molecular Properties

Compound Name(2S,3R,5R)-5-[(1R)-1-[(2R,4aS,6S,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-hydroxyethyl]-2-[(3R)-3-methoxy-4-methylpent-4-enyl]-2-methyloxolan-3-ol
PubChem CID44551049
Molecular FormulaC31H53BrO7
Molecular Weight617.66 g/mol
Exact Mass616.30
IUPAC Name(2S,3R,5R)-5-[(1R)-1-[(2R,4aS,6S,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-hydroxyethyl]-2-[(3R)-3-methoxy-4-methylpent-4-enyl]-2-methyloxolan-3-ol
SMILESC=C(C)[C@@H](CC[C@]1(C)O[C@@H]([C@](C)(O)[C@@H]2CC[C@H]3O[C@@H]([C@]4(C)CC[C@@H](Br)C(C)(C)O4)CC[C@]3(C)O2)C[C@H]1O)OC
InChIInChI=1S/C31H53BrO7/c1-19(2)20(35-9)12-15-28(5)22(33)18-26(38-28)31(8,34)25-11-10-23-29(6,37-25)17-14-24(36-23)30(7)16-13-21(32)27(3,4)39-30/h20-26,33-34H,1,10-18H2,2-9H3/t20-,21-,22-,23-,24-,25+,26-,28+,29+,30+,31-/m1/s1
InChIKeyQDLARPIFFMRRKI-VKHGRQBQSA-N
XLogP5.61
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.66
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3R,5R)-5-[(1R)-1-[(2R,4aS,6S,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-hydroxyethyl]-2-[(3R)-3-methoxy-4-methylpent-4-enyl]-2-methyloxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R)-5-[(1R)-1-[(2R,4aS,6S,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-hydroxyethyl]-2-[(3R)-3-methoxy-4-methylpent-4-enyl]-2-methyloxolan-3-ol?
The IUPAC name of (2S,3R,5R)-5-[(1R)-1-[(2R,4aS,6S,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-hydroxyethyl]-2-[(3R)-3-methoxy-4-methylpent-4-enyl]-2-methyloxolan-3-ol (CID 44551049) is (2S,3R,5R)-5-[(1R)-1-[(2R,4aS,6S,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-hydroxyethyl]-2-[(3R)-3-methoxy-4-methylpent-4-enyl]-2-methyloxolan-3-ol.
What is the SMILES notation for (2S,3R,5R)-5-[(1R)-1-[(2R,4aS,6S,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-hydroxyethyl]-2-[(3R)-3-methoxy-4-methylpent-4-enyl]-2-methyloxolan-3-ol?
The canonical SMILES for (2S,3R,5R)-5-[(1R)-1-[(2R,4aS,6S,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-hydroxyethyl]-2-[(3R)-3-methoxy-4-methylpent-4-enyl]-2-methyloxolan-3-ol is C=C(C)[C@@H](CC[C@]1(C)O[C@@H]([C@](C)(O)[C@@H]2CC[C@H]3O[C@@H]([C@]4(C)CC[C@@H](Br)C(C)(C)O4)CC[C@]3(C)O2)C[C@H]1O)OC.
What is the InChIKey of (2S,3R,5R)-5-[(1R)-1-[(2R,4aS,6S,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-hydroxyethyl]-2-[(3R)-3-methoxy-4-methylpent-4-enyl]-2-methyloxolan-3-ol?
The InChIKey is QDLARPIFFMRRKI-VKHGRQBQSA-N. The full InChI is InChI=1S/C31H53BrO7/c1-19(2)20(35-9)12-15-28(5)22(33)18-26(38-28)31(8,34)25-11-10-23-29(6,37-25)17-14-24(36-23)30(7)16-13-21(32)27(3,4)39-30/h20-26,33-34H,1,10-18H2,2-9H3/t20-,21-,22-,23-,24-,25+,26-,28+,29+,30+,31-/m1/s1.
What are the key properties of (2S,3R,5R)-5-[(1R)-1-[(2R,4aS,6S,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-hydroxyethyl]-2-[(3R)-3-methoxy-4-methylpent-4-enyl]-2-methyloxolan-3-ol?
(2S,3R,5R)-5-[(1R)-1-[(2R,4aS,6S,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-hydroxyethyl]-2-[(3R)-3-methoxy-4-methylpent-4-enyl]-2-methyloxolan-3-ol has a molecular weight of 617.66 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R)-5-[(1R)-1-[(2R,4aS,6S,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-hydroxyethyl]-2-[(3R)-3-methoxy-4-methylpent-4-enyl]-2-methyloxolan-3-ol is sourced from PubChem (CID 44551049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).