(1S)-1-[(2R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]ethane-1,2-diol

C17H30O6 — CID 10925557

IUPAC(1S)-1-[(2R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]ethane-1,2-diol
SMILESCC1(C)OC[C@H]([C@]2(C)CC[C@@H]3O[C@@](C)([C@@H](O)CO)CC[C@H]3O2)O1
InChIInChI=1S/C17H30O6/c1-15(2)20-10-14(23-15)17(4)8-6-11-12(22-17)5-7-16(3,21-11)13(19)9-18/h11-14,18-19H,5-10H2,1-4H3/t11-,12+,13-,14+,16+,17-/m0/s1
InChIKeyWESXJCNZJUQFAA-MZCHXOHHSA-N
MW330.42 g/mol
LogP1.37
Rot. Bonds3

About (1S)-1-[(2R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]ethane-1,2-diol

(1S)-1-[(2R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]ethane-1,2-diol (PubChem CID 10925557) has the molecular formula C17H30O6 and a molecular weight of 330.42 g/mol. Its IUPAC name is (1S)-1-[(2R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(2R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]ethane-1,2-diol
PubChem CID10925557
Molecular FormulaC17H30O6
Molecular Weight330.42 g/mol
Exact Mass330.20
IUPAC Name(1S)-1-[(2R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]ethane-1,2-diol
SMILESCC1(C)OC[C@H]([C@]2(C)CC[C@@H]3O[C@@](C)([C@@H](O)CO)CC[C@H]3O2)O1
InChIInChI=1S/C17H30O6/c1-15(2)20-10-14(23-15)17(4)8-6-11-12(22-17)5-7-16(3,21-11)13(19)9-18/h11-14,18-19H,5-10H2,1-4H3/t11-,12+,13-,14+,16+,17-/m0/s1
InChIKeyWESXJCNZJUQFAA-MZCHXOHHSA-N
XLogP1.37
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S)-1-[(2R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]ethane-1,2-diol with MolForge

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Related Compounds

(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(7-hydroxy-3,7-dimethyloctoxy)oxane-3,4,5-triol
CID 145963176
Urechitol A
CID 42640294
Okaspirodiol
CID 16086659
1,2,10-Trihydroxydihydro-trans-linalyl oxide 7-O-beta-D-glucopyranoside
CID 85225480
[4-Hydroxy-8-(2-hydroxyethyl)-2-(hydroxymethyl)-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate
CID 44304716
(1S,2S,4R)-1-[(2R,4S,5R)-5-[(2S,5R)-5-[(2S,4R,6R,7R,9R)-9-[[(2R,5S,6R)-6-[(2S)-1-hydroxypropan-2-yl]-5-methyloxan-2-yl]methyl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-2-methyloxolan-2-yl]-4-methyloxolan-2-yl]-2,4-dimethylpentane-1,5-diol
CID 44384063
(2S,3R,4S,5S,6S)-6-[(2R,5R)-5-[(2S,5R)-5-[(2R,3R,4R,5S,6S,7S,9S)-9-[(1R,2R,3S)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]oxolan-2-yl]oxolan-2-yl]-2,3,5-trimethyloxane-2,4-diol
CID 49799776
2,9-Dimethoxy-6,11-dimethyl-5,8,12-trioxatetracyclo[7.3.1.02,7.07,11]tridecane-4,10-diol
CID 74834387
(2S,3R,4S,5S,6S)-6-[(2R,5R)-5-[(2S,5R)-5-[(2R,3R,4R,5S,6S,7S,9S)-9-[(1R,3S)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]oxolan-2-yl]oxolan-2-yl]-2,3,5-trimethyloxane-2,4-diol
CID 139587375
(1S,2R,4S,6S,7S,9S,10R,11R)-2,9-dimethoxy-6,11-dimethyl-5,8,12-trioxatetracyclo[7.3.1.02,7.07,11]tridecane-4,10-diol
CID 163185021
Isomaltosylfructoside
CID 3082189
3,6-dideoxy-4-C-(1,3-dimethoxy-4,5,6,7-tetrahydroxyheptyl)-alpha-D-xylo-hexp-(1->3)-beta-L-Xylp
CID 45266818

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[(2R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]ethane-1,2-diol (CID 10925557) is (1S)-1-[(2R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[(2R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[(2R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]ethane-1,2-diol is CC1(C)OC[C@H]([C@]2(C)CC[C@@H]3O[C@@](C)([C@@H](O)CO)CC[C@H]3O2)O1.
What is the InChIKey of (1S)-1-[(2R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]ethane-1,2-diol?
The InChIKey is WESXJCNZJUQFAA-MZCHXOHHSA-N. The full InChI is InChI=1S/C17H30O6/c1-15(2)20-10-14(23-15)17(4)8-6-11-12(22-17)5-7-16(3,21-11)13(19)9-18/h11-14,18-19H,5-10H2,1-4H3/t11-,12+,13-,14+,16+,17-/m0/s1.
What are the key properties of (1S)-1-[(2R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]ethane-1,2-diol?
(1S)-1-[(2R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]ethane-1,2-diol has a molecular weight of 330.42 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]ethane-1,2-diol is sourced from PubChem (CID 10925557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).