2,4-dihydroxy-6-[(9-hydroxy-6',10,15-trimethylspiro[6,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-triene-5,2'-oxane]-13-yl)methyl]-3-methylbenzaldehyde

C30H36O8 — CID 163063462

IUPAC2,4-dihydroxy-6-[(9-hydroxy-6',10,15-trimethylspiro[6,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-triene-5,2'-oxane]-13-yl)methyl]-3-methylbenzaldehyde
SMILESCc1c(O)cc(CC23CC(CC(C)O2)c2c4c(c(O)c(C)c2O3)COC2(CCCC(C)O2)C4)c(C=O)c1O
InChIInChI=1S/C30H36O8/c1-15-6-5-7-29(36-15)12-21-23(14-35-29)27(34)18(4)28-25(21)20-8-16(2)37-30(11-20,38-28)10-19-9-24(32)17(3)26(33)22(19)13-31/h9,13,15-16,20,32-34H,5-8,10-12,14H2,1-4H3
InChIKeyYVSJLSKPUTUIRQ-UHFFFAOYSA-N
MW524.61 g/mol
LogP5.20
Rot. Bonds3

About 2,4-dihydroxy-6-[(9-hydroxy-6',10,15-trimethylspiro[6,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-triene-5,2'-oxane]-13-yl)methyl]-3-methylbenzaldehyde

2,4-dihydroxy-6-[(9-hydroxy-6',10,15-trimethylspiro[6,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-triene-5,2'-oxane]-13-yl)methyl]-3-methylbenzaldehyde (PubChem CID 163063462) has the molecular formula C30H36O8 and a molecular weight of 524.61 g/mol. Its IUPAC name is 2,4-dihydroxy-6-[(9-hydroxy-6',10,15-trimethylspiro[6,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-triene-5,2'-oxane]-13-yl)methyl]-3-methylbenzaldehyde.

Molecular Properties

Compound Name2,4-dihydroxy-6-[(9-hydroxy-6',10,15-trimethylspiro[6,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-triene-5,2'-oxane]-13-yl)methyl]-3-methylbenzaldehyde
PubChem CID163063462
Molecular FormulaC30H36O8
Molecular Weight524.61 g/mol
Exact Mass524.24
IUPAC Name2,4-dihydroxy-6-[(9-hydroxy-6',10,15-trimethylspiro[6,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-triene-5,2'-oxane]-13-yl)methyl]-3-methylbenzaldehyde
SMILESCc1c(O)cc(CC23CC(CC(C)O2)c2c4c(c(O)c(C)c2O3)COC2(CCCC(C)O2)C4)c(C=O)c1O
InChIInChI=1S/C30H36O8/c1-15-6-5-7-29(36-15)12-21-23(14-35-29)27(34)18(4)28-25(21)20-8-16(2)37-30(11-20,38-28)10-19-9-24(32)17(3)26(33)22(19)13-31/h9,13,15-16,20,32-34H,5-8,10-12,14H2,1-4H3
InChIKeyYVSJLSKPUTUIRQ-UHFFFAOYSA-N
XLogP5.20
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,4-dihydroxy-6-[(9-hydroxy-6',10,15-trimethylspiro[6,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-triene-5,2'-oxane]-13-yl)methyl]-3-methylbenzaldehyde with MolForge

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Related Compounds

6-[[(1R,4'S,5S,6'S,12R,14S)-4',8-dihydroxy-6',9,14-trimethylspiro[6,11,13-trioxatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),8-triene-5,2'-oxane]-12-yl]methyl]-2,4-dihydroxy-3-methylbenzaldehyde
CID 162860902
6-[[(1R,4'S,5S,6'S,12R,15S)-4',8-dihydroxy-6',9,15-trimethylspiro[6,11,13-trioxatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),8-triene-5,2'-oxane]-12-yl]methyl]-2,4-dihydroxy-3-methylbenzaldehyde
CID 102220881
(3S,4'R,6'S)-4',6,8-trihydroxy-6',7-dimethylspiro[4H-isochromene-3,2'-oxane]-1-one
CID 170988369
(2S,4S,6R,8S)-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-ol
CID 11769525
2,4-dihydroxy-3-methyl-6-[(E)-2-oxopent-3-enyl]benzaldehyde
CID 165351410
[(3S,3'S,4S,6'S)-4-acetyloxy-6,8-dihydroxy-6',7-dimethylspiro[1,4-dihydroisochromene-3,2'-oxane]-3'-yl] acetate
CID 163063492
8-methyl-3,4,6,10b-tetrahydro-2H-pyrano[3,2-c]isochromene-4a,7,9-triol
CID 75368714
(4S,6R,8R,10S)-4,10-dimethyl-5,7,9-trioxadispiro[5.1.58.26]pentadecane
CID 139254043
(2S,6R,8S)-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one
CID 10997977
6-hydroxy-8-methyl-3-[2-(2,2,6-trimethylcyclohexyl)ethyl]-2,5-dihydro-1-benzoxepine-9-carbaldehyde
CID 23633296
[(2R,3R,4aR,7S,8S,8aR)-7'-formyl-3,4'-dihydroxy-6'-(hydroxymethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-2-yl] acetate
CID 124864712
3-[[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5,6-trihydroxybenzaldehyde
CID 23425748

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-6-[(9-hydroxy-6',10,15-trimethylspiro[6,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-triene-5,2'-oxane]-13-yl)methyl]-3-methylbenzaldehyde?
The IUPAC name of 2,4-dihydroxy-6-[(9-hydroxy-6',10,15-trimethylspiro[6,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-triene-5,2'-oxane]-13-yl)methyl]-3-methylbenzaldehyde (CID 163063462) is 2,4-dihydroxy-6-[(9-hydroxy-6',10,15-trimethylspiro[6,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-triene-5,2'-oxane]-13-yl)methyl]-3-methylbenzaldehyde.
What is the SMILES notation for 2,4-dihydroxy-6-[(9-hydroxy-6',10,15-trimethylspiro[6,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-triene-5,2'-oxane]-13-yl)methyl]-3-methylbenzaldehyde?
The canonical SMILES for 2,4-dihydroxy-6-[(9-hydroxy-6',10,15-trimethylspiro[6,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-triene-5,2'-oxane]-13-yl)methyl]-3-methylbenzaldehyde is Cc1c(O)cc(CC23CC(CC(C)O2)c2c4c(c(O)c(C)c2O3)COC2(CCCC(C)O2)C4)c(C=O)c1O.
What is the InChIKey of 2,4-dihydroxy-6-[(9-hydroxy-6',10,15-trimethylspiro[6,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-triene-5,2'-oxane]-13-yl)methyl]-3-methylbenzaldehyde?
The InChIKey is YVSJLSKPUTUIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O8/c1-15-6-5-7-29(36-15)12-21-23(14-35-29)27(34)18(4)28-25(21)20-8-16(2)37-30(11-20,38-28)10-19-9-24(32)17(3)26(33)22(19)13-31/h9,13,15-16,20,32-34H,5-8,10-12,14H2,1-4H3.
What are the key properties of 2,4-dihydroxy-6-[(9-hydroxy-6',10,15-trimethylspiro[6,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-triene-5,2'-oxane]-13-yl)methyl]-3-methylbenzaldehyde?
2,4-dihydroxy-6-[(9-hydroxy-6',10,15-trimethylspiro[6,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-triene-5,2'-oxane]-13-yl)methyl]-3-methylbenzaldehyde has a molecular weight of 524.61 g/mol, XLogP of 5.20, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-6-[(9-hydroxy-6',10,15-trimethylspiro[6,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-triene-5,2'-oxane]-13-yl)methyl]-3-methylbenzaldehyde is sourced from PubChem (CID 163063462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).