2-[(2S,5R)-5-[(2S,5R)-5-[(2S,5S)-5-[(2R,4aS,7R,9aR)-7-bromo-2,6,6,9a-tetramethyl-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol

C30H51BrO6 — CID 23630942

IUPAC2-[(2S,5R)-5-[(2S,5R)-5-[(2S,5S)-5-[(2R,4aS,7R,9aR)-7-bromo-2,6,6,9a-tetramethyl-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol
SMILESCC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC[C@](C)([C@@H]3CC[C@@H]([C@@]4(C)CC[C@@H]5OC(C)(C)[C@H](Br)CC[C@@]5(C)O4)O3)O2)O1
InChIInChI=1S/C30H51BrO6/c1-25(2,32)20-12-16-28(6,35-20)23-13-17-27(5,36-23)21-9-10-22(33-21)29(7)18-14-24-30(8,37-29)15-11-19(31)26(3,4)34-24/h19-24,32H,9-18H2,1-8H3/t19-,20+,21+,22+,23+,24+,27-,28-,29-,30-/m1/s1
InChIKeyIHYMUZLNURDSFR-YBSUPSHPSA-N
MW587.64 g/mol
LogP6.23
Rot. Bonds4

About 2-[(2S,5R)-5-[(2S,5R)-5-[(2S,5S)-5-[(2R,4aS,7R,9aR)-7-bromo-2,6,6,9a-tetramethyl-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol

2-[(2S,5R)-5-[(2S,5R)-5-[(2S,5S)-5-[(2R,4aS,7R,9aR)-7-bromo-2,6,6,9a-tetramethyl-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol (PubChem CID 23630942) has the molecular formula C30H51BrO6 and a molecular weight of 587.64 g/mol. Its IUPAC name is 2-[(2S,5R)-5-[(2S,5R)-5-[(2S,5S)-5-[(2R,4aS,7R,9aR)-7-bromo-2,6,6,9a-tetramethyl-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(2S,5R)-5-[(2S,5R)-5-[(2S,5S)-5-[(2R,4aS,7R,9aR)-7-bromo-2,6,6,9a-tetramethyl-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol
PubChem CID23630942
Molecular FormulaC30H51BrO6
Molecular Weight587.64 g/mol
Exact Mass586.29
IUPAC Name2-[(2S,5R)-5-[(2S,5R)-5-[(2S,5S)-5-[(2R,4aS,7R,9aR)-7-bromo-2,6,6,9a-tetramethyl-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol
SMILESCC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC[C@](C)([C@@H]3CC[C@@H]([C@@]4(C)CC[C@@H]5OC(C)(C)[C@H](Br)CC[C@@]5(C)O4)O3)O2)O1
InChIInChI=1S/C30H51BrO6/c1-25(2,32)20-12-16-28(6,35-20)23-13-17-27(5,36-23)21-9-10-22(33-21)29(7)18-14-24-30(8,37-29)15-11-19(31)26(3,4)34-24/h19-24,32H,9-18H2,1-8H3/t19-,20+,21+,22+,23+,24+,27-,28-,29-,30-/m1/s1
InChIKeyIHYMUZLNURDSFR-YBSUPSHPSA-N
XLogP6.23
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.64
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(2S,5R)-5-[(2S,5R)-5-[(2S,5S)-5-[(2R,4aS,7R,9aR)-7-bromo-2,6,6,9a-tetramethyl-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-5-[(2S,5R)-5-[(2S,5S)-5-[(2R,4aS,7R,9aR)-7-bromo-2,6,6,9a-tetramethyl-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol?
The IUPAC name of 2-[(2S,5R)-5-[(2S,5R)-5-[(2S,5S)-5-[(2R,4aS,7R,9aR)-7-bromo-2,6,6,9a-tetramethyl-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol (CID 23630942) is 2-[(2S,5R)-5-[(2S,5R)-5-[(2S,5S)-5-[(2R,4aS,7R,9aR)-7-bromo-2,6,6,9a-tetramethyl-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol.
What is the SMILES notation for 2-[(2S,5R)-5-[(2S,5R)-5-[(2S,5S)-5-[(2R,4aS,7R,9aR)-7-bromo-2,6,6,9a-tetramethyl-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol?
The canonical SMILES for 2-[(2S,5R)-5-[(2S,5R)-5-[(2S,5S)-5-[(2R,4aS,7R,9aR)-7-bromo-2,6,6,9a-tetramethyl-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol is CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC[C@](C)([C@@H]3CC[C@@H]([C@@]4(C)CC[C@@H]5OC(C)(C)[C@H](Br)CC[C@@]5(C)O4)O3)O2)O1.
What is the InChIKey of 2-[(2S,5R)-5-[(2S,5R)-5-[(2S,5S)-5-[(2R,4aS,7R,9aR)-7-bromo-2,6,6,9a-tetramethyl-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol?
The InChIKey is IHYMUZLNURDSFR-YBSUPSHPSA-N. The full InChI is InChI=1S/C30H51BrO6/c1-25(2,32)20-12-16-28(6,35-20)23-13-17-27(5,36-23)21-9-10-22(33-21)29(7)18-14-24-30(8,37-29)15-11-19(31)26(3,4)34-24/h19-24,32H,9-18H2,1-8H3/t19-,20+,21+,22+,23+,24+,27-,28-,29-,30-/m1/s1.
What are the key properties of 2-[(2S,5R)-5-[(2S,5R)-5-[(2S,5S)-5-[(2R,4aS,7R,9aR)-7-bromo-2,6,6,9a-tetramethyl-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol?
2-[(2S,5R)-5-[(2S,5R)-5-[(2S,5S)-5-[(2R,4aS,7R,9aR)-7-bromo-2,6,6,9a-tetramethyl-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol has a molecular weight of 587.64 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-5-[(2S,5R)-5-[(2S,5S)-5-[(2R,4aS,7R,9aR)-7-bromo-2,6,6,9a-tetramethyl-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol is sourced from PubChem (CID 23630942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).