(1S,3R)-4-[(2R,4aS,6R,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-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-ene-1,3-diol

C30H51BrO7 — CID 10483772

IUPAC(1S,3R)-4-[(2R,4aS,6R,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-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-ene-1,3-diol
SMILESC=C([C@H](O)C[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/C30H51BrO7/c1-18(19(32)17-22(33)28(6)15-12-23(37-28)26(2,3)34)20-9-10-24-29(7,36-20)16-13-25(35-24)30(8)14-11-21(31)27(4,5)38-30/h19-25,32-34H,1,9-17H2,2-8H3/t19-,20-,21-,22+,23-,24-,25-,28-,29+,30+/m1/s1
InChIKeyKTOZPNYVCJGXGK-LCXSJVMGSA-N
MW603.64 g/mol
LogP4.96
Rot. Bonds7

About (1S,3R)-4-[(2R,4aS,6R,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-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-ene-1,3-diol

(1S,3R)-4-[(2R,4aS,6R,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-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-ene-1,3-diol (PubChem CID 10483772) has the molecular formula C30H51BrO7 and a molecular weight of 603.64 g/mol. Its IUPAC name is (1S,3R)-4-[(2R,4aS,6R,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-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-ene-1,3-diol.

Molecular Properties

Compound Name(1S,3R)-4-[(2R,4aS,6R,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-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-ene-1,3-diol
PubChem CID10483772
Molecular FormulaC30H51BrO7
Molecular Weight603.64 g/mol
Exact Mass602.28
IUPAC Name(1S,3R)-4-[(2R,4aS,6R,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-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-ene-1,3-diol
SMILESC=C([C@H](O)C[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/C30H51BrO7/c1-18(19(32)17-22(33)28(6)15-12-23(37-28)26(2,3)34)20-9-10-24-29(7,36-20)16-13-25(35-24)30(8)14-11-21(31)27(4,5)38-30/h19-25,32-34H,1,9-17H2,2-8H3/t19-,20-,21-,22+,23-,24-,25-,28-,29+,30+/m1/s1
InChIKeyKTOZPNYVCJGXGK-LCXSJVMGSA-N
XLogP4.96
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.64
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-4-[(2R,4aS,6R,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-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-ene-1,3-diol?
The IUPAC name of (1S,3R)-4-[(2R,4aS,6R,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-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-ene-1,3-diol (CID 10483772) is (1S,3R)-4-[(2R,4aS,6R,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-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-ene-1,3-diol.
What is the SMILES notation for (1S,3R)-4-[(2R,4aS,6R,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-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-ene-1,3-diol?
The canonical SMILES for (1S,3R)-4-[(2R,4aS,6R,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-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-ene-1,3-diol is C=C([C@H](O)C[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,3R)-4-[(2R,4aS,6R,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-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-ene-1,3-diol?
The InChIKey is KTOZPNYVCJGXGK-LCXSJVMGSA-N. The full InChI is InChI=1S/C30H51BrO7/c1-18(19(32)17-22(33)28(6)15-12-23(37-28)26(2,3)34)20-9-10-24-29(7,36-20)16-13-25(35-24)30(8)14-11-21(31)27(4,5)38-30/h19-25,32-34H,1,9-17H2,2-8H3/t19-,20-,21-,22+,23-,24-,25-,28-,29+,30+/m1/s1.
What are the key properties of (1S,3R)-4-[(2R,4aS,6R,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-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-ene-1,3-diol?
(1S,3R)-4-[(2R,4aS,6R,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-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-ene-1,3-diol has a molecular weight of 603.64 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-4-[(2R,4aS,6R,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-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-ene-1,3-diol is sourced from PubChem (CID 10483772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).