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

C30H51BrO7 — CID 11758328

IUPAC(2S,3S,5R)-2-[(2R,4aS,6R,8aR)-6-[5-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-bromo-2,6,6-trimethyloxan-3-ol
SMILESCC(C)(O)C1CCC(C)(C2CCC(C)([C@H]3CC[C@H]4O[C@@H]([C@@]5(C)OC(C)(C)[C@H](Br)C[C@@H]5O)CC[C@]4(C)O3)O2)O1
InChIInChI=1S/C30H51BrO7/c1-25(2,33)20-11-14-29(7,35-20)23-12-15-28(6,37-23)22-10-9-21-27(5,36-22)16-13-24(34-21)30(8)19(32)17-18(31)26(3,4)38-30/h18-24,32-33H,9-17H2,1-8H3/t18-,19+,20?,21-,22-,23?,24-,27+,28?,29?,30+/m1/s1
InChIKeyHYDWCEOUTOROAM-XEBPCLNKSA-N
MW603.64 g/mol
LogP5.20
Rot. Bonds4

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

(2S,3S,5R)-2-[(2R,4aS,6R,8aR)-6-[5-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-bromo-2,6,6-trimethyloxan-3-ol (PubChem CID 11758328) has the molecular formula C30H51BrO7 and a molecular weight of 603.64 g/mol. Its IUPAC name is (2S,3S,5R)-2-[(2R,4aS,6R,8aR)-6-[5-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-bromo-2,6,6-trimethyloxan-3-ol.

Molecular Properties

Compound Name(2S,3S,5R)-2-[(2R,4aS,6R,8aR)-6-[5-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-bromo-2,6,6-trimethyloxan-3-ol
PubChem CID11758328
Molecular FormulaC30H51BrO7
Molecular Weight603.64 g/mol
Exact Mass602.28
IUPAC Name(2S,3S,5R)-2-[(2R,4aS,6R,8aR)-6-[5-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-bromo-2,6,6-trimethyloxan-3-ol
SMILESCC(C)(O)C1CCC(C)(C2CCC(C)([C@H]3CC[C@H]4O[C@@H]([C@@]5(C)OC(C)(C)[C@H](Br)C[C@@H]5O)CC[C@]4(C)O3)O2)O1
InChIInChI=1S/C30H51BrO7/c1-25(2,33)20-11-14-29(7,35-20)23-12-15-28(6,37-23)22-10-9-21-27(5,36-22)16-13-24(34-21)30(8)19(32)17-18(31)26(3,4)38-30/h18-24,32-33H,9-17H2,1-8H3/t18-,19+,20?,21-,22-,23?,24-,27+,28?,29?,30+/m1/s1
InChIKeyHYDWCEOUTOROAM-XEBPCLNKSA-N
XLogP5.20
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.64
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-2-[(2R,4aS,6R,8aR)-6-[5-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-bromo-2,6,6-trimethyloxan-3-ol?
The IUPAC name of (2S,3S,5R)-2-[(2R,4aS,6R,8aR)-6-[5-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-bromo-2,6,6-trimethyloxan-3-ol (CID 11758328) is (2S,3S,5R)-2-[(2R,4aS,6R,8aR)-6-[5-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-bromo-2,6,6-trimethyloxan-3-ol.
What is the SMILES notation for (2S,3S,5R)-2-[(2R,4aS,6R,8aR)-6-[5-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-bromo-2,6,6-trimethyloxan-3-ol?
The canonical SMILES for (2S,3S,5R)-2-[(2R,4aS,6R,8aR)-6-[5-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-bromo-2,6,6-trimethyloxan-3-ol is CC(C)(O)C1CCC(C)(C2CCC(C)([C@H]3CC[C@H]4O[C@@H]([C@@]5(C)OC(C)(C)[C@H](Br)C[C@@H]5O)CC[C@]4(C)O3)O2)O1.
What is the InChIKey of (2S,3S,5R)-2-[(2R,4aS,6R,8aR)-6-[5-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-bromo-2,6,6-trimethyloxan-3-ol?
The InChIKey is HYDWCEOUTOROAM-XEBPCLNKSA-N. The full InChI is InChI=1S/C30H51BrO7/c1-25(2,33)20-11-14-29(7,35-20)23-12-15-28(6,37-23)22-10-9-21-27(5,36-22)16-13-24(34-21)30(8)19(32)17-18(31)26(3,4)38-30/h18-24,32-33H,9-17H2,1-8H3/t18-,19+,20?,21-,22-,23?,24-,27+,28?,29?,30+/m1/s1.
What are the key properties of (2S,3S,5R)-2-[(2R,4aS,6R,8aR)-6-[5-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-bromo-2,6,6-trimethyloxan-3-ol?
(2S,3S,5R)-2-[(2R,4aS,6R,8aR)-6-[5-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-bromo-2,6,6-trimethyloxan-3-ol has a molecular weight of 603.64 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-2-[(2R,4aS,6R,8aR)-6-[5-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-bromo-2,6,6-trimethyloxan-3-ol is sourced from PubChem (CID 11758328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).