3-O-[[(2R,3S,4S,5R,6R)-6-[[3-(3,4-dihydroxycyclohexyl)-11-hydroxy-7-methoxycarbonyl-2,8-dioxatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl propanedioate

C29H44O16 — CID 163031036

IUPAC3-O-[[(2R,3S,4S,5R,6R)-6-[[3-(3,4-dihydroxycyclohexyl)-11-hydroxy-7-methoxycarbonyl-2,8-dioxatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl propanedioate
SMILESCOC(=O)CC(=O)OC[C@H]1O[C@@H](OC2C3CC(C(=O)OC)OC4CC(O)CC(OC2C2CCC(O)C(O)C2)C43)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C29H44O16/c1-39-20(33)9-21(34)41-10-19-23(35)24(36)25(37)29(44-19)45-27-13-8-18(28(38)40-2)42-16-6-12(30)7-17(22(13)16)43-26(27)11-3-4-14(31)15(32)5-11/h11-19,22-27,29-32,35-37H,3-10H2,1-2H3/t11?,12?,13?,14?,15?,16?,17?,18?,19-,22?,23-,24+,25-,26?,27?,29+/m1/s1
InChIKeyYDLWORULOVMQJW-SBFNFIIISA-N
MW648.66 g/mol
LogP-2.71
Rot. Bonds8

About 3-O-[[(2R,3S,4S,5R,6R)-6-[[3-(3,4-dihydroxycyclohexyl)-11-hydroxy-7-methoxycarbonyl-2,8-dioxatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl propanedioate

3-O-[[(2R,3S,4S,5R,6R)-6-[[3-(3,4-dihydroxycyclohexyl)-11-hydroxy-7-methoxycarbonyl-2,8-dioxatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl propanedioate (PubChem CID 163031036) has the molecular formula C29H44O16 and a molecular weight of 648.66 g/mol. Its IUPAC name is 3-O-[[(2R,3S,4S,5R,6R)-6-[[3-(3,4-dihydroxycyclohexyl)-11-hydroxy-7-methoxycarbonyl-2,8-dioxatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl propanedioate.

Molecular Properties

Compound Name3-O-[[(2R,3S,4S,5R,6R)-6-[[3-(3,4-dihydroxycyclohexyl)-11-hydroxy-7-methoxycarbonyl-2,8-dioxatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl propanedioate
PubChem CID163031036
Molecular FormulaC29H44O16
Molecular Weight648.66 g/mol
Exact Mass648.26
IUPAC Name3-O-[[(2R,3S,4S,5R,6R)-6-[[3-(3,4-dihydroxycyclohexyl)-11-hydroxy-7-methoxycarbonyl-2,8-dioxatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl propanedioate
SMILESCOC(=O)CC(=O)OC[C@H]1O[C@@H](OC2C3CC(C(=O)OC)OC4CC(O)CC(OC2C2CCC(O)C(O)C2)C43)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C29H44O16/c1-39-20(33)9-21(34)41-10-19-23(35)24(36)25(37)29(44-19)45-27-13-8-18(28(38)40-2)42-16-6-12(30)7-17(22(13)16)43-26(27)11-3-4-14(31)15(32)5-11/h11-19,22-27,29-32,35-37H,3-10H2,1-2H3/t11?,12?,13?,14?,15?,16?,17?,18?,19-,22?,23-,24+,25-,26?,27?,29+/m1/s1
InChIKeyYDLWORULOVMQJW-SBFNFIIISA-N
XLogP-2.71
TPSA237.20 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.66
LogP ≤ 5-2.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-O-[[(2R,3S,4S,5R,6R)-6-[[3-(3,4-dihydroxycyclohexyl)-11-hydroxy-7-methoxycarbonyl-2,8-dioxatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl propanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-O-[[(2R,3S,4S,5R,6R)-6-[[3-(3,4-dihydroxycyclohexyl)-11-hydroxy-7-methoxycarbonyl-2,8-dioxatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl propanedioate?
The IUPAC name of 3-O-[[(2R,3S,4S,5R,6R)-6-[[3-(3,4-dihydroxycyclohexyl)-11-hydroxy-7-methoxycarbonyl-2,8-dioxatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl propanedioate (CID 163031036) is 3-O-[[(2R,3S,4S,5R,6R)-6-[[3-(3,4-dihydroxycyclohexyl)-11-hydroxy-7-methoxycarbonyl-2,8-dioxatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl propanedioate.
What is the SMILES notation for 3-O-[[(2R,3S,4S,5R,6R)-6-[[3-(3,4-dihydroxycyclohexyl)-11-hydroxy-7-methoxycarbonyl-2,8-dioxatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl propanedioate?
The canonical SMILES for 3-O-[[(2R,3S,4S,5R,6R)-6-[[3-(3,4-dihydroxycyclohexyl)-11-hydroxy-7-methoxycarbonyl-2,8-dioxatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl propanedioate is COC(=O)CC(=O)OC[C@H]1O[C@@H](OC2C3CC(C(=O)OC)OC4CC(O)CC(OC2C2CCC(O)C(O)C2)C43)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 3-O-[[(2R,3S,4S,5R,6R)-6-[[3-(3,4-dihydroxycyclohexyl)-11-hydroxy-7-methoxycarbonyl-2,8-dioxatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl propanedioate?
The InChIKey is YDLWORULOVMQJW-SBFNFIIISA-N. The full InChI is InChI=1S/C29H44O16/c1-39-20(33)9-21(34)41-10-19-23(35)24(36)25(37)29(44-19)45-27-13-8-18(28(38)40-2)42-16-6-12(30)7-17(22(13)16)43-26(27)11-3-4-14(31)15(32)5-11/h11-19,22-27,29-32,35-37H,3-10H2,1-2H3/t11?,12?,13?,14?,15?,16?,17?,18?,19-,22?,23-,24+,25-,26?,27?,29+/m1/s1.
What are the key properties of 3-O-[[(2R,3S,4S,5R,6R)-6-[[3-(3,4-dihydroxycyclohexyl)-11-hydroxy-7-methoxycarbonyl-2,8-dioxatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl propanedioate?
3-O-[[(2R,3S,4S,5R,6R)-6-[[3-(3,4-dihydroxycyclohexyl)-11-hydroxy-7-methoxycarbonyl-2,8-dioxatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl propanedioate has a molecular weight of 648.66 g/mol, XLogP of -2.71, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[[(2R,3S,4S,5R,6R)-6-[[3-(3,4-dihydroxycyclohexyl)-11-hydroxy-7-methoxycarbonyl-2,8-dioxatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl propanedioate is sourced from PubChem (CID 163031036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).