(2R,3S,4aR,6S,8S,8aS)-2-(hydroxymethyl)-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol

C28H38O6 — CID 101218632

IUPAC(2R,3S,4aR,6S,8S,8aS)-2-(hydroxymethyl)-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol
SMILESC[C@@]12O[C@](C)(CO)[C@@H](O)C[C@H]1O[C@@H](CCCOCc1ccccc1)C[C@@H]2OCc1ccccc1
InChIInChI=1S/C28H38O6/c1-27(20-29)24(30)17-26-28(2,34-27)25(32-19-22-12-7-4-8-13-22)16-23(33-26)14-9-15-31-18-21-10-5-3-6-11-21/h3-8,10-13,23-26,29-30H,9,14-20H2,1-2H3/t23-,24-,25-,26+,27+,28-/m0/s1
InChIKeyNRMFGPKNYAKNNY-ACWZPJHASA-N
MW470.61 g/mol
LogP4.02
Rot. Bonds10

About (2R,3S,4aR,6S,8S,8aS)-2-(hydroxymethyl)-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol

(2R,3S,4aR,6S,8S,8aS)-2-(hydroxymethyl)-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol (PubChem CID 101218632) has the molecular formula C28H38O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is (2R,3S,4aR,6S,8S,8aS)-2-(hydroxymethyl)-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol.

Molecular Properties

Compound Name(2R,3S,4aR,6S,8S,8aS)-2-(hydroxymethyl)-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol
PubChem CID101218632
Molecular FormulaC28H38O6
Molecular Weight470.61 g/mol
Exact Mass470.27
IUPAC Name(2R,3S,4aR,6S,8S,8aS)-2-(hydroxymethyl)-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol
SMILESC[C@@]12O[C@](C)(CO)[C@@H](O)C[C@H]1O[C@@H](CCCOCc1ccccc1)C[C@@H]2OCc1ccccc1
InChIInChI=1S/C28H38O6/c1-27(20-29)24(30)17-26-28(2,34-27)25(32-19-22-12-7-4-8-13-22)16-23(33-26)14-9-15-31-18-21-10-5-3-6-11-21/h3-8,10-13,23-26,29-30H,9,14-20H2,1-2H3/t23-,24-,25-,26+,27+,28-/m0/s1
InChIKeyNRMFGPKNYAKNNY-ACWZPJHASA-N
XLogP4.02
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3S,4aR,6S,8S,8aS)-2-(hydroxymethyl)-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol with MolForge

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Related Compounds

(2R,3S,4aR,6S,8S,8aS)-2-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol
CID 101218628
2-[(2R,3S,4aR,6R,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetonitrile
CID 11365241
(1S,3R,8S,10R,12S,14S)-6-[[(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-ol
CID 16720256
(2R,3S,5R,6S)-2-(hydroxymethyl)-5-[(4-methoxyphenyl)methoxy]-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,6-dimethyloxan-3-ol
CID 11305715
[(1S,3R,6R,8S,10R,12S,13R)-1,3,12-trimethyl-6-phenyl-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl] 2-[(2R,3S,4aR,6R,8S,8aS)-3-hydroxy-8a-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate
CID 11193747
(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-12-prop-2-enyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol
CID 11006022
(2R,3S,5R,6S)-2-(hydroxymethyl)-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-ol
CID 11675149
(6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxane-4-carbonitrile
CID 11460449
(1S,3R,9S,12R,14S,15S,17R,19R)-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-6-ene
CID 10984458
[(2S,3R,4R,6S)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-2-prop-2-enyloxan-3-yl] acetate
CID 101117759
cis-(1S,2S)-1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 167259654
1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 154122310

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4aR,6S,8S,8aS)-2-(hydroxymethyl)-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol?
The IUPAC name of (2R,3S,4aR,6S,8S,8aS)-2-(hydroxymethyl)-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol (CID 101218632) is (2R,3S,4aR,6S,8S,8aS)-2-(hydroxymethyl)-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol.
What is the SMILES notation for (2R,3S,4aR,6S,8S,8aS)-2-(hydroxymethyl)-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol?
The canonical SMILES for (2R,3S,4aR,6S,8S,8aS)-2-(hydroxymethyl)-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol is C[C@@]12O[C@](C)(CO)[C@@H](O)C[C@H]1O[C@@H](CCCOCc1ccccc1)C[C@@H]2OCc1ccccc1.
What is the InChIKey of (2R,3S,4aR,6S,8S,8aS)-2-(hydroxymethyl)-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol?
The InChIKey is NRMFGPKNYAKNNY-ACWZPJHASA-N. The full InChI is InChI=1S/C28H38O6/c1-27(20-29)24(30)17-26-28(2,34-27)25(32-19-22-12-7-4-8-13-22)16-23(33-26)14-9-15-31-18-21-10-5-3-6-11-21/h3-8,10-13,23-26,29-30H,9,14-20H2,1-2H3/t23-,24-,25-,26+,27+,28-/m0/s1.
What are the key properties of (2R,3S,4aR,6S,8S,8aS)-2-(hydroxymethyl)-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol?
(2R,3S,4aR,6S,8S,8aS)-2-(hydroxymethyl)-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol has a molecular weight of 470.61 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4aR,6S,8S,8aS)-2-(hydroxymethyl)-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol is sourced from PubChem (CID 101218632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).