(3R,6R)-6-[(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]-2-methylheptane-2,3,6-triol

C30H53BrO7 — CID 11365474

IUPAC(3R,6R)-6-[(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]-2-methylheptane-2,3,6-triol
SMILESCC(C)(O)[C@H](O)CC[C@@](C)(O)[C@@H]1CC[C@](C)([C@@H]2CC[C@@H]([C@@]3(C)CC[C@@H]4OC(C)(C)[C@H](Br)CC[C@@]4(C)O3)O2)O1
InChIInChI=1S/C30H53BrO7/c1-25(2,33)20(32)12-15-27(5,34)21-13-17-28(6,37-21)22-9-10-23(35-22)29(7)18-14-24-30(8,38-29)16-11-19(31)26(3,4)36-24/h19-24,32-34H,9-18H2,1-8H3/t19-,20-,21+,22+,23+,24+,27-,28-,29-,30-/m1/s1
InChIKeyIBSHOIPKLBGOQX-BTSUPPDFSA-N
MW605.65 g/mol
LogP5.18
Rot. Bonds7

About (3R,6R)-6-[(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]-2-methylheptane-2,3,6-triol

(3R,6R)-6-[(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]-2-methylheptane-2,3,6-triol (PubChem CID 11365474) has the molecular formula C30H53BrO7 and a molecular weight of 605.65 g/mol. Its IUPAC name is (3R,6R)-6-[(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]-2-methylheptane-2,3,6-triol.

Molecular Properties

Compound Name(3R,6R)-6-[(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]-2-methylheptane-2,3,6-triol
PubChem CID11365474
Molecular FormulaC30H53BrO7
Molecular Weight605.65 g/mol
Exact Mass604.30
IUPAC Name(3R,6R)-6-[(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]-2-methylheptane-2,3,6-triol
SMILESCC(C)(O)[C@H](O)CC[C@@](C)(O)[C@@H]1CC[C@](C)([C@@H]2CC[C@@H]([C@@]3(C)CC[C@@H]4OC(C)(C)[C@H](Br)CC[C@@]4(C)O3)O2)O1
InChIInChI=1S/C30H53BrO7/c1-25(2,33)20(32)12-15-27(5,34)21-13-17-28(6,37-21)22-9-10-23(35-22)29(7)18-14-24-30(8,38-29)16-11-19(31)26(3,4)36-24/h19-24,32-34H,9-18H2,1-8H3/t19-,20-,21+,22+,23+,24+,27-,28-,29-,30-/m1/s1
InChIKeyIBSHOIPKLBGOQX-BTSUPPDFSA-N
XLogP5.18
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.65
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,6R)-6-[(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]-2-methylheptane-2,3,6-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-[(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]-2-methylheptane-2,3,6-triol?
The IUPAC name of (3R,6R)-6-[(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]-2-methylheptane-2,3,6-triol (CID 11365474) is (3R,6R)-6-[(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]-2-methylheptane-2,3,6-triol.
What is the SMILES notation for (3R,6R)-6-[(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]-2-methylheptane-2,3,6-triol?
The canonical SMILES for (3R,6R)-6-[(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]-2-methylheptane-2,3,6-triol is CC(C)(O)[C@H](O)CC[C@@](C)(O)[C@@H]1CC[C@](C)([C@@H]2CC[C@@H]([C@@]3(C)CC[C@@H]4OC(C)(C)[C@H](Br)CC[C@@]4(C)O3)O2)O1.
What is the InChIKey of (3R,6R)-6-[(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]-2-methylheptane-2,3,6-triol?
The InChIKey is IBSHOIPKLBGOQX-BTSUPPDFSA-N. The full InChI is InChI=1S/C30H53BrO7/c1-25(2,33)20(32)12-15-27(5,34)21-13-17-28(6,37-21)22-9-10-23(35-22)29(7)18-14-24-30(8,38-29)16-11-19(31)26(3,4)36-24/h19-24,32-34H,9-18H2,1-8H3/t19-,20-,21+,22+,23+,24+,27-,28-,29-,30-/m1/s1.
What are the key properties of (3R,6R)-6-[(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]-2-methylheptane-2,3,6-triol?
(3R,6R)-6-[(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]-2-methylheptane-2,3,6-triol has a molecular weight of 605.65 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-[(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]-2-methylheptane-2,3,6-triol is sourced from PubChem (CID 11365474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).