(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-carbaldehyde

C18H29BrO4 — CID 10916104

IUPAC(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-carbaldehyde
SMILESCC1(C)O[C@](C)([C@H]2CC[C@]3(C)O[C@@H](C=O)CC[C@H]3O2)CC[C@H]1Br
InChIInChI=1S/C18H29BrO4/c1-16(2)13(19)7-9-18(4,23-16)15-8-10-17(3)14(21-15)6-5-12(11-20)22-17/h11-15H,5-10H2,1-4H3/t12-,13-,14-,15-,17+,18+/m1/s1
InChIKeyTUIMUTBMMHDJNA-CNGUFQHNSA-N
MW389.33 g/mol
LogP3.78
Rot. Bonds2

About (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-carbaldehyde

(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-carbaldehyde (PubChem CID 10916104) has the molecular formula C18H29BrO4 and a molecular weight of 389.33 g/mol. Its IUPAC name is (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-carbaldehyde.

Molecular Properties

Compound Name(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-carbaldehyde
PubChem CID10916104
Molecular FormulaC18H29BrO4
Molecular Weight389.33 g/mol
Exact Mass388.12
IUPAC Name(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-carbaldehyde
SMILESCC1(C)O[C@](C)([C@H]2CC[C@]3(C)O[C@@H](C=O)CC[C@H]3O2)CC[C@H]1Br
InChIInChI=1S/C18H29BrO4/c1-16(2)13(19)7-9-18(4,23-16)15-8-10-17(3)14(21-15)6-5-12(11-20)22-17/h11-15H,5-10H2,1-4H3/t12-,13-,14-,15-,17+,18+/m1/s1
InChIKeyTUIMUTBMMHDJNA-CNGUFQHNSA-N
XLogP3.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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-carbaldehyde with MolForge

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Launch Full Analysis

Related Compounds

[(1S)-4-[(2S,4aS,6R,8aS)-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-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4-oxobutyl] acetate
CID 11850651
6-(5-Bromo-2,6,6-trimethyloxan-2-yl)-8a-methyl-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-2-one
CID 163109269
(4aR,6R,8aS)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-2-one
CID 163109270

Frequently Asked Questions

What is the IUPAC name of (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-carbaldehyde?
The IUPAC name of (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-carbaldehyde (CID 10916104) is (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-carbaldehyde.
What is the SMILES notation for (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-carbaldehyde?
The canonical SMILES for (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-carbaldehyde is CC1(C)O[C@](C)([C@H]2CC[C@]3(C)O[C@@H](C=O)CC[C@H]3O2)CC[C@H]1Br.
What is the InChIKey of (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-carbaldehyde?
The InChIKey is TUIMUTBMMHDJNA-CNGUFQHNSA-N. The full InChI is InChI=1S/C18H29BrO4/c1-16(2)13(19)7-9-18(4,23-16)15-8-10-17(3)14(21-15)6-5-12(11-20)22-17/h11-15H,5-10H2,1-4H3/t12-,13-,14-,15-,17+,18+/m1/s1.
What are the key properties of (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-carbaldehyde?
(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-carbaldehyde has a molecular weight of 389.33 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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-carbaldehyde is sourced from PubChem (CID 10916104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).