[(2R,3S,4S,5R,6R)-6-[(1R,3R,4R)-3,4-dihydroxy-2,2,5,5-tetramethyl-3-(3-methylbut-2-enoyl)cyclopentyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

C27H38O13 — CID 163041097

IUPAC[(2R,3S,4S,5R,6R)-6-[(1R,3R,4R)-3,4-dihydroxy-2,2,5,5-tetramethyl-3-(3-methylbut-2-enoyl)cyclopentyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILESCC(C)=CC(=O)[C@]1(O)[C@H](O)C(C)(C)[C@@H](O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C
InChIInChI=1S/C27H38O13/c1-11(2)7-16(30)27(37)23(36)25(3,4)24(26(27,5)6)40-22-20(34)19(33)18(32)15(39-22)10-38-21(35)12-8-13(28)17(31)14(29)9-12/h7-9,15,18-20,22-24,28-29,31-34,36-37H,10H2,1-6H3/t15-,18-,19+,20-,22+,23-,24-,27+/m1/s1
InChIKeyAIPCPUCSLAEJDF-HPDGUDNBSA-N
MW570.59 g/mol
LogP-0.15
Rot. Bonds7

About [(2R,3S,4S,5R,6R)-6-[(1R,3R,4R)-3,4-dihydroxy-2,2,5,5-tetramethyl-3-(3-methylbut-2-enoyl)cyclopentyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

[(2R,3S,4S,5R,6R)-6-[(1R,3R,4R)-3,4-dihydroxy-2,2,5,5-tetramethyl-3-(3-methylbut-2-enoyl)cyclopentyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (PubChem CID 163041097) has the molecular formula C27H38O13 and a molecular weight of 570.59 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[(1R,3R,4R)-3,4-dihydroxy-2,2,5,5-tetramethyl-3-(3-methylbut-2-enoyl)cyclopentyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-[(1R,3R,4R)-3,4-dihydroxy-2,2,5,5-tetramethyl-3-(3-methylbut-2-enoyl)cyclopentyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
PubChem CID163041097
Molecular FormulaC27H38O13
Molecular Weight570.59 g/mol
Exact Mass570.23
IUPAC Name[(2R,3S,4S,5R,6R)-6-[(1R,3R,4R)-3,4-dihydroxy-2,2,5,5-tetramethyl-3-(3-methylbut-2-enoyl)cyclopentyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILESCC(C)=CC(=O)[C@]1(O)[C@H](O)C(C)(C)[C@@H](O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C
InChIInChI=1S/C27H38O13/c1-11(2)7-16(30)27(37)23(36)25(3,4)24(26(27,5)6)40-22-20(34)19(33)18(32)15(39-22)10-38-21(35)12-8-13(28)17(31)14(29)9-12/h7-9,15,18-20,22-24,28-29,31-34,36-37H,10H2,1-6H3/t15-,18-,19+,20-,22+,23-,24-,27+/m1/s1
InChIKeyAIPCPUCSLAEJDF-HPDGUDNBSA-N
XLogP-0.15
TPSA223.67 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500570.59
LogP ≤ 5-0.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6R)-6-[(1R,3R,4R)-3,4-dihydroxy-2,2,5,5-tetramethyl-3-(3-methylbut-2-enoyl)cyclopentyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate with MolForge

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Related Compounds

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 163092066
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2S)-2-hydroxy-2-(2-hydroxy-2-methylpropyl)-4,4,6,6-tetramethyl-3,5-dioxocyclohexyl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 125416108
3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
CID 11968477
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(3,5-ditert-butyl-4-hydroxybenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 155563746
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 10741653
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(3-oxobutoxy)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 131700897
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 102023507
[(2S,3R,4S,5S,6S)-3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 92967419
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 162986966
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-oxopyran-3-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 132937861
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 101093539
[6-[6-[(2,4-dihydroxy-6-methylbenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,4-dihydroxy-6-methylbenzoate
CID 56663793

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[(1R,3R,4R)-3,4-dihydroxy-2,2,5,5-tetramethyl-3-(3-methylbut-2-enoyl)cyclopentyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-[(1R,3R,4R)-3,4-dihydroxy-2,2,5,5-tetramethyl-3-(3-methylbut-2-enoyl)cyclopentyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (CID 163041097) is [(2R,3S,4S,5R,6R)-6-[(1R,3R,4R)-3,4-dihydroxy-2,2,5,5-tetramethyl-3-(3-methylbut-2-enoyl)cyclopentyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[(1R,3R,4R)-3,4-dihydroxy-2,2,5,5-tetramethyl-3-(3-methylbut-2-enoyl)cyclopentyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[(1R,3R,4R)-3,4-dihydroxy-2,2,5,5-tetramethyl-3-(3-methylbut-2-enoyl)cyclopentyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate is CC(C)=CC(=O)[C@]1(O)[C@H](O)C(C)(C)[C@@H](O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C.
What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[(1R,3R,4R)-3,4-dihydroxy-2,2,5,5-tetramethyl-3-(3-methylbut-2-enoyl)cyclopentyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
The InChIKey is AIPCPUCSLAEJDF-HPDGUDNBSA-N. The full InChI is InChI=1S/C27H38O13/c1-11(2)7-16(30)27(37)23(36)25(3,4)24(26(27,5)6)40-22-20(34)19(33)18(32)15(39-22)10-38-21(35)12-8-13(28)17(31)14(29)9-12/h7-9,15,18-20,22-24,28-29,31-34,36-37H,10H2,1-6H3/t15-,18-,19+,20-,22+,23-,24-,27+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-[(1R,3R,4R)-3,4-dihydroxy-2,2,5,5-tetramethyl-3-(3-methylbut-2-enoyl)cyclopentyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
[(2R,3S,4S,5R,6R)-6-[(1R,3R,4R)-3,4-dihydroxy-2,2,5,5-tetramethyl-3-(3-methylbut-2-enoyl)cyclopentyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate has a molecular weight of 570.59 g/mol, XLogP of -0.15, 7 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-6-[(1R,3R,4R)-3,4-dihydroxy-2,2,5,5-tetramethyl-3-(3-methylbut-2-enoyl)cyclopentyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 163041097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).