(2R,5S,7R,10S)-7-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-2-[(5R)-5-hydroxy-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-10-methyl-1,6-dioxaspiro[4.5]decan-10-ol

C30H51BrO7 — CID 163114033

IUPAC(2R,5S,7R,10S)-7-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-2-[(5R)-5-hydroxy-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-10-methyl-1,6-dioxaspiro[4.5]decan-10-ol
SMILESC=C(CC[C@@H](O)[C@]1(C)CC[C@H](C(C)(C)O)O1)[C@H]1CC[C@]2(O1)O[C@@H]([C@]1(C)CC[C@@H](Br)C(C)(C)O1)CC[C@]2(C)O
InChIInChI=1S/C30H51BrO7/c1-19(9-10-22(32)27(6)16-13-23(36-27)25(2,3)33)20-11-18-30(35-20)29(8,34)17-14-24(37-30)28(7)15-12-21(31)26(4,5)38-28/h20-24,32-34H,1,9-18H2,2-8H3/t20-,21-,22-,23-,24-,27+,28+,29+,30+/m1/s1
InChIKeyUMYRCGIBKPWTMV-OURBBAPVSA-N
MW603.64 g/mol
LogP5.31
Rot. Bonds7

About (2R,5S,7R,10S)-7-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-2-[(5R)-5-hydroxy-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-10-methyl-1,6-dioxaspiro[4.5]decan-10-ol

(2R,5S,7R,10S)-7-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-2-[(5R)-5-hydroxy-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-10-methyl-1,6-dioxaspiro[4.5]decan-10-ol (PubChem CID 163114033) has the molecular formula C30H51BrO7 and a molecular weight of 603.64 g/mol. Its IUPAC name is (2R,5S,7R,10S)-7-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-2-[(5R)-5-hydroxy-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-10-methyl-1,6-dioxaspiro[4.5]decan-10-ol.

Molecular Properties

Compound Name(2R,5S,7R,10S)-7-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-2-[(5R)-5-hydroxy-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-10-methyl-1,6-dioxaspiro[4.5]decan-10-ol
PubChem CID163114033
Molecular FormulaC30H51BrO7
Molecular Weight603.64 g/mol
Exact Mass602.28
IUPAC Name(2R,5S,7R,10S)-7-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-2-[(5R)-5-hydroxy-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-10-methyl-1,6-dioxaspiro[4.5]decan-10-ol
SMILESC=C(CC[C@@H](O)[C@]1(C)CC[C@H](C(C)(C)O)O1)[C@H]1CC[C@]2(O1)O[C@@H]([C@]1(C)CC[C@@H](Br)C(C)(C)O1)CC[C@]2(C)O
InChIInChI=1S/C30H51BrO7/c1-19(9-10-22(32)27(6)16-13-23(36-27)25(2,3)33)20-11-18-30(35-20)29(8,34)17-14-24(37-30)28(7)15-12-21(31)26(4,5)38-28/h20-24,32-34H,1,9-18H2,2-8H3/t20-,21-,22-,23-,24-,27+,28+,29+,30+/m1/s1
InChIKeyUMYRCGIBKPWTMV-OURBBAPVSA-N
XLogP5.31
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.64
LogP ≤ 55.31
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'}

Analyze (2R,5S,7R,10S)-7-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-2-[(5R)-5-hydroxy-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-10-methyl-1,6-dioxaspiro[4.5]decan-10-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,7R,10S)-7-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-2-[(5R)-5-hydroxy-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-10-methyl-1,6-dioxaspiro[4.5]decan-10-ol?
The IUPAC name of (2R,5S,7R,10S)-7-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-2-[(5R)-5-hydroxy-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-10-methyl-1,6-dioxaspiro[4.5]decan-10-ol (CID 163114033) is (2R,5S,7R,10S)-7-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-2-[(5R)-5-hydroxy-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-10-methyl-1,6-dioxaspiro[4.5]decan-10-ol.
What is the SMILES notation for (2R,5S,7R,10S)-7-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-2-[(5R)-5-hydroxy-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-10-methyl-1,6-dioxaspiro[4.5]decan-10-ol?
The canonical SMILES for (2R,5S,7R,10S)-7-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-2-[(5R)-5-hydroxy-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-10-methyl-1,6-dioxaspiro[4.5]decan-10-ol is C=C(CC[C@@H](O)[C@]1(C)CC[C@H](C(C)(C)O)O1)[C@H]1CC[C@]2(O1)O[C@@H]([C@]1(C)CC[C@@H](Br)C(C)(C)O1)CC[C@]2(C)O.
What is the InChIKey of (2R,5S,7R,10S)-7-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-2-[(5R)-5-hydroxy-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-10-methyl-1,6-dioxaspiro[4.5]decan-10-ol?
The InChIKey is UMYRCGIBKPWTMV-OURBBAPVSA-N. The full InChI is InChI=1S/C30H51BrO7/c1-19(9-10-22(32)27(6)16-13-23(36-27)25(2,3)33)20-11-18-30(35-20)29(8,34)17-14-24(37-30)28(7)15-12-21(31)26(4,5)38-28/h20-24,32-34H,1,9-18H2,2-8H3/t20-,21-,22-,23-,24-,27+,28+,29+,30+/m1/s1.
What are the key properties of (2R,5S,7R,10S)-7-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-2-[(5R)-5-hydroxy-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-10-methyl-1,6-dioxaspiro[4.5]decan-10-ol?
(2R,5S,7R,10S)-7-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-2-[(5R)-5-hydroxy-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-10-methyl-1,6-dioxaspiro[4.5]decan-10-ol has a molecular weight of 603.64 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,7R,10S)-7-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-2-[(5R)-5-hydroxy-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-10-methyl-1,6-dioxaspiro[4.5]decan-10-ol is sourced from PubChem (CID 163114033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).