(3S,4aS,5R,6S)-5-ethenyl-3-methyl-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one

C18H26O9 — CID 162828416

IUPAC(3S,4aS,5R,6S)-5-ethenyl-3-methyl-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one
SMILESC=C[C@H]1[C@H](O[C@@H]2O[C@](C)(CO)[C@H](O)[C@@H](O)[C@H]2O)OC=C2C(=O)O[C@@H](C)C[C@H]21
InChIInChI=1S/C18H26O9/c1-4-9-10-5-8(2)25-15(23)11(10)6-24-16(9)26-17-13(21)12(20)14(22)18(3,7-19)27-17/h4,6,8-10,12-14,16-17,19-22H,1,5,7H2,2-3H3/t8-,9+,10-,12-,13+,14+,16-,17+,18+/m0/s1
InChIKeyHQHAUQRVWKIINB-WTZPVYJTSA-N
MW386.40 g/mol
LogP-0.81
Rot. Bonds4

About (3S,4aS,5R,6S)-5-ethenyl-3-methyl-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one

(3S,4aS,5R,6S)-5-ethenyl-3-methyl-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one (PubChem CID 162828416) has the molecular formula C18H26O9 and a molecular weight of 386.40 g/mol. Its IUPAC name is (3S,4aS,5R,6S)-5-ethenyl-3-methyl-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one.

Molecular Properties

Compound Name(3S,4aS,5R,6S)-5-ethenyl-3-methyl-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one
PubChem CID162828416
Molecular FormulaC18H26O9
Molecular Weight386.40 g/mol
Exact Mass386.16
IUPAC Name(3S,4aS,5R,6S)-5-ethenyl-3-methyl-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one
SMILESC=C[C@H]1[C@H](O[C@@H]2O[C@](C)(CO)[C@H](O)[C@@H](O)[C@H]2O)OC=C2C(=O)O[C@@H](C)C[C@H]21
InChIInChI=1S/C18H26O9/c1-4-9-10-5-8(2)25-15(23)11(10)6-24-16(9)26-17-13(21)12(20)14(22)18(3,7-19)27-17/h4,6,8-10,12-14,16-17,19-22H,1,5,7H2,2-3H3/t8-,9+,10-,12-,13+,14+,16-,17+,18+/m0/s1
InChIKeyHQHAUQRVWKIINB-WTZPVYJTSA-N
XLogP-0.81
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S,4aS,5R,6S)-5-ethenyl-3-methyl-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 162952207
5-ethenyl-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydropyrano[3,4-c]pyran-1,3-dione
CID 71585131
(3S,4S,4aS)-4-ethenyl-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one
CID 154497536
[5-ethenyl-1-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl] 8-hydroxy-2,6-dimethyloct-6-enoate
CID 74029687
[5-ethenyl-1-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl] (Z,2S)-8-hydroxy-2,6-dimethyloct-6-enoate
CID 23304350
[5-ethenyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl] (Z,2S)-8-hydroxy-2,6-dimethyloct-6-enoate
CID 6325085
4-ethenyl-7-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-6-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyridin-8-one
CID 73240854
methyl (2S)-2-[(3S,4R,4aS)-4-ethenyl-8-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyridin-7-yl]-3-phenylpropanoate
CID 66552684
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-hydroxyoxan-2-yl]methyl acetate
CID 118715425
6-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
CID 72757252
(1S,18S,19S,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4,6,8,15-pentaene-10,14-dione
CID 161074405
19-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,15-hexaen-14-one
CID 2989

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,5R,6S)-5-ethenyl-3-methyl-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one?
The IUPAC name of (3S,4aS,5R,6S)-5-ethenyl-3-methyl-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one (CID 162828416) is (3S,4aS,5R,6S)-5-ethenyl-3-methyl-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one.
What is the SMILES notation for (3S,4aS,5R,6S)-5-ethenyl-3-methyl-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one?
The canonical SMILES for (3S,4aS,5R,6S)-5-ethenyl-3-methyl-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one is C=C[C@H]1[C@H](O[C@@H]2O[C@](C)(CO)[C@H](O)[C@@H](O)[C@H]2O)OC=C2C(=O)O[C@@H](C)C[C@H]21.
What is the InChIKey of (3S,4aS,5R,6S)-5-ethenyl-3-methyl-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one?
The InChIKey is HQHAUQRVWKIINB-WTZPVYJTSA-N. The full InChI is InChI=1S/C18H26O9/c1-4-9-10-5-8(2)25-15(23)11(10)6-24-16(9)26-17-13(21)12(20)14(22)18(3,7-19)27-17/h4,6,8-10,12-14,16-17,19-22H,1,5,7H2,2-3H3/t8-,9+,10-,12-,13+,14+,16-,17+,18+/m0/s1.
What are the key properties of (3S,4aS,5R,6S)-5-ethenyl-3-methyl-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one?
(3S,4aS,5R,6S)-5-ethenyl-3-methyl-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one has a molecular weight of 386.40 g/mol, XLogP of -0.81, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,5R,6S)-5-ethenyl-3-methyl-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one is sourced from PubChem (CID 162828416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).