(1S)-4-[(2S,4aR,6S,8aS)-2-[(2R,5S)-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-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol

C30H51BrO6 — CID 162967676

IUPAC(1S)-4-[(2S,4aR,6S,8aS)-2-[(2R,5S)-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-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol
SMILESC=C(CC[C@H](O)[C@@]1(C)CC[C@@H](C(C)(C)O)O1)[C@@H]1CC[C@@H]2O[C@H]([C@@]3(C)CC[C@H](Br)C(C)(C)O3)CC[C@@]2(C)O1
InChIInChI=1S/C30H51BrO6/c1-19(9-11-22(32)28(6)17-14-23(36-28)26(2,3)33)20-10-12-24-29(7,35-20)18-15-25(34-24)30(8)16-13-21(31)27(4,5)37-30/h20-25,32-33H,1,9-18H2,2-8H3/t20-,21-,22-,23-,24-,25-,28+,29+,30+/m0/s1
InChIKeyZAFALSYXVNIPJK-XXJPNKPOSA-N
MW587.64 g/mol
LogP5.99
Rot. Bonds7

About (1S)-4-[(2S,4aR,6S,8aS)-2-[(2R,5S)-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-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol

(1S)-4-[(2S,4aR,6S,8aS)-2-[(2R,5S)-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-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol (PubChem CID 162967676) has the molecular formula C30H51BrO6 and a molecular weight of 587.64 g/mol. Its IUPAC name is (1S)-4-[(2S,4aR,6S,8aS)-2-[(2R,5S)-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-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol.

Molecular Properties

Compound Name(1S)-4-[(2S,4aR,6S,8aS)-2-[(2R,5S)-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-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol
PubChem CID162967676
Molecular FormulaC30H51BrO6
Molecular Weight587.64 g/mol
Exact Mass586.29
IUPAC Name(1S)-4-[(2S,4aR,6S,8aS)-2-[(2R,5S)-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-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol
SMILESC=C(CC[C@H](O)[C@@]1(C)CC[C@@H](C(C)(C)O)O1)[C@@H]1CC[C@@H]2O[C@H]([C@@]3(C)CC[C@H](Br)C(C)(C)O3)CC[C@@]2(C)O1
InChIInChI=1S/C30H51BrO6/c1-19(9-11-22(32)28(6)17-14-23(36-28)26(2,3)33)20-10-12-24-29(7,35-20)18-15-25(34-24)30(8)16-13-21(31)27(4,5)37-30/h20-25,32-33H,1,9-18H2,2-8H3/t20-,21-,22-,23-,24-,25-,28+,29+,30+/m0/s1
InChIKeyZAFALSYXVNIPJK-XXJPNKPOSA-N
XLogP5.99
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.64
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S)-4-[(2S,4aR,6S,8aS)-2-[(2R,5S)-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-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-[(2S,4aR,6S,8aS)-2-[(2R,5S)-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-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol?
The IUPAC name of (1S)-4-[(2S,4aR,6S,8aS)-2-[(2R,5S)-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-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol (CID 162967676) is (1S)-4-[(2S,4aR,6S,8aS)-2-[(2R,5S)-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-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol.
What is the SMILES notation for (1S)-4-[(2S,4aR,6S,8aS)-2-[(2R,5S)-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-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol?
The canonical SMILES for (1S)-4-[(2S,4aR,6S,8aS)-2-[(2R,5S)-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-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol is C=C(CC[C@H](O)[C@@]1(C)CC[C@@H](C(C)(C)O)O1)[C@@H]1CC[C@@H]2O[C@H]([C@@]3(C)CC[C@H](Br)C(C)(C)O3)CC[C@@]2(C)O1.
What is the InChIKey of (1S)-4-[(2S,4aR,6S,8aS)-2-[(2R,5S)-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-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol?
The InChIKey is ZAFALSYXVNIPJK-XXJPNKPOSA-N. The full InChI is InChI=1S/C30H51BrO6/c1-19(9-11-22(32)28(6)17-14-23(36-28)26(2,3)33)20-10-12-24-29(7,35-20)18-15-25(34-24)30(8)16-13-21(31)27(4,5)37-30/h20-25,32-33H,1,9-18H2,2-8H3/t20-,21-,22-,23-,24-,25-,28+,29+,30+/m0/s1.
What are the key properties of (1S)-4-[(2S,4aR,6S,8aS)-2-[(2R,5S)-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-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol?
(1S)-4-[(2S,4aR,6S,8aS)-2-[(2R,5S)-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-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol has a molecular weight of 587.64 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-[(2S,4aR,6S,8aS)-2-[(2R,5S)-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-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol is sourced from PubChem (CID 162967676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).