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

C29H34O9 — CID 162860902

IUPAC6-[[(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
SMILESCc1c(O)cc(C[C@]23C[C@@H](C[C@H](C)O2)c2c4c(c(O)c(C)c2O3)O[C@@]2(C4)C[C@@H](O)C[C@H](C)O2)c(C=O)c1O
InChIInChI=1S/C29H34O9/c1-13-5-18-9-28(35-13,8-17-7-22(32)15(3)24(33)21(17)12-30)37-26-16(4)25(34)27-20(23(18)26)11-29(38-27)10-19(31)6-14(2)36-29/h7,12-14,18-19,31-34H,5-6,8-11H2,1-4H3/t13-,14-,18+,19-,28-,29+/m0/s1
InChIKeyNUCZGDGTIQYQGH-PMLVYQDSSA-N
MW526.58 g/mol
LogP4.04
Rot. Bonds3

About 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

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 (PubChem CID 162860902) has the molecular formula C29H34O9 and a molecular weight of 526.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[(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
PubChem CID162860902
Molecular FormulaC29H34O9
Molecular Weight526.58 g/mol
Exact Mass526.22
IUPAC Name6-[[(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
SMILESCc1c(O)cc(C[C@]23C[C@@H](C[C@H](C)O2)c2c4c(c(O)c(C)c2O3)O[C@@]2(C4)C[C@@H](O)C[C@H](C)O2)c(C=O)c1O
InChIInChI=1S/C29H34O9/c1-13-5-18-9-28(35-13,8-17-7-22(32)15(3)24(33)21(17)12-30)37-26-16(4)25(34)27-20(23(18)26)11-29(38-27)10-19(31)6-14(2)36-29/h7,12-14,18-19,31-34H,5-6,8-11H2,1-4H3/t13-,14-,18+,19-,28-,29+/m0/s1
InChIKeyNUCZGDGTIQYQGH-PMLVYQDSSA-N
XLogP4.04
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.58
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(O)cc(C[C@]23C[C@@H](C[C@H](C)O2)c2c4c(c(O)c(C)c2O3)O[C@@]2(C4)C[C@@H](O)C[C@H](C)O2)c(C=O)c1O.
What is the InChIKey of 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?
The InChIKey is NUCZGDGTIQYQGH-PMLVYQDSSA-N. The full InChI is InChI=1S/C29H34O9/c1-13-5-18-9-28(35-13,8-17-7-22(32)15(3)24(33)21(17)12-30)37-26-16(4)25(34)27-20(23(18)26)11-29(38-27)10-19(31)6-14(2)36-29/h7,12-14,18-19,31-34H,5-6,8-11H2,1-4H3/t13-,14-,18+,19-,28-,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 526.58 g/mol, XLogP of 4.04, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162860902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).