CID 159541265

C29H41O9+ — CID 159541265

IUPAC—
SMILESCC1(C)OC[C@@H]2[C+](C[C@@H]3OC(c4ccccc4)O[C@H]([C@H]4COC(C)(C)O4)[C@@H]3O)C[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1
InChIInChI=1S/C29H41O9/c1-27(2)32-15-21(36-27)24-22(30)19(33-26(34-24)16-10-8-7-9-11-16)12-17-13-20-25(38-29(5,6)35-20)23-18(17)14-31-28(3,4)37-23/h7-11,18-26,30H,12-15H2,1-6H3/q+1/t18-,19+,20-,21-,22-,23-,24-,25-,26?/m1/s1
InChIKeyFKTYPPUIXUUUPS-JABIDGFPSA-N
MW533.64 g/mol
LogP3.64
Rot. Bonds4

About CID 159541265

CID 159541265 (PubChem CID 159541265) has the molecular formula C29H41O9+ and a molecular weight of 533.64 g/mol.

Molecular Properties

Compound NameCID 159541265
PubChem CID159541265
Molecular FormulaC29H41O9+
Molecular Weight533.64 g/mol
Exact Mass533.27
IUPAC Name—
SMILESCC1(C)OC[C@@H]2[C+](C[C@@H]3OC(c4ccccc4)O[C@H]([C@H]4COC(C)(C)O4)[C@@H]3O)C[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1
InChIInChI=1S/C29H41O9/c1-27(2)32-15-21(36-27)24-22(30)19(33-26(34-24)16-10-8-7-9-11-16)12-17-13-20-25(38-29(5,6)35-20)23-18(17)14-31-28(3,4)37-23/h7-11,18-26,30H,12-15H2,1-6H3/q+1/t18-,19+,20-,21-,22-,23-,24-,25-,26?/m1/s1
InChIKeyFKTYPPUIXUUUPS-JABIDGFPSA-N
XLogP3.64
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.64
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R,6S)-4-[[(3aS,4S,5S,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methyl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-olate;sulfur trioxide
CID 90837265
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4S,5R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]methoxy]oxan-2-yl]methyl acetate
CID 59022374
[(4S,6R)-4-[[(3aR,4R,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-ylium-5-yl]methyl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] sulfate;(3aR,4R,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;(3aS,4S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;bis((4aS,8R,8aR)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide)
CID 158413815
(4R,5S)-4-[[(3aR,4R,5R,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methyl]-2-phenyl-1,3-dioxan-5-ol
CID 58747750
[(4R,5S,6R)-4-[[(3aR,4S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium-5-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate
CID 102251321
(3aS,4R,6R,6aR)-6-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 59585327
(5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 12613921
(3aR,5S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 70373210
(6R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 58695068
[(1S,2R,6R,8S,9R,11S)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol
CID 135016015
[(1R,2S,6S,8R,9S,11S)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol
CID 129440626
1-[(1S,6S)-7-hydroxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-8-yl]pyrimidine-2,4-dione
CID 58940322

Frequently Asked Questions

What is the IUPAC name of CID 159541265?
The IUPAC name of CID 159541265 (CID 159541265) is not available.
What is the SMILES notation for CID 159541265?
The canonical SMILES for CID 159541265 is CC1(C)OC[C@@H]2[C+](C[C@@H]3OC(c4ccccc4)O[C@H]([C@H]4COC(C)(C)O4)[C@@H]3O)C[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1.
What is the InChIKey of CID 159541265?
The InChIKey is FKTYPPUIXUUUPS-JABIDGFPSA-N. The full InChI is InChI=1S/C29H41O9/c1-27(2)32-15-21(36-27)24-22(30)19(33-26(34-24)16-10-8-7-9-11-16)12-17-13-20-25(38-29(5,6)35-20)23-18(17)14-31-28(3,4)37-23/h7-11,18-26,30H,12-15H2,1-6H3/q+1/t18-,19+,20-,21-,22-,23-,24-,25-,26?/m1/s1.
What are the key properties of CID 159541265?
CID 159541265 has a molecular weight of 533.64 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159541265 is sourced from PubChem (CID 159541265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).