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

C₂₉H₃₄O₉ — CID 102220881

About 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

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 (PubChem CID 102220881) 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,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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 102220881
• Molecular Formula: C₂₉H₃₄O₉
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.22
• IUPAC Name: 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
• SMILES: Cc1c(O)cc(C[C@@]23C[C@@H](c4c5c(c(O)c(C)c4O2)O[C@@]2(C5)C[C@@H](O)C[C@H](C)O2)[C@H](C)CO3)c(C=O)c1O
• InChI: InChI=1S/C29H34O9/c1-13-12-35-28(7-17-6-22(32)15(3)24(33)21(17)11-30)9-19(13)23-20-10-29(8-18(31)5-14(2)36-29)38-27(20)25(34)16(4)26(23)37-28/h6,11,13-14,18-19,31-34H,5,7-10,12H2,1-4H3/t13-,14+,18+,19-,28+,29-/m1/s1
• InChIKey: ZBXDWVOMUHKECW-REOWMRMPSA-N
• XLogP: 3.90
• TPSA: 134.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.58
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1c(O)cc(C[C@@]23C[C@@H](c4c5c(c(O)c(C)c4O2)O[C@@]2(C5)C[C@@H](O)C[C@H](C)O2)[C@H](C)CO3)c(C=O)c1O.

What is the InChIKey of 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?

The InChIKey is ZBXDWVOMUHKECW-REOWMRMPSA-N. The full InChI is InChI=1S/C29H34O9/c1-13-12-35-28(7-17-6-22(32)15(3)24(33)21(17)11-30)9-19(13)23-20-10-29(8-18(31)5-14(2)36-29)38-27(20)25(34)16(4)26(23)37-28/h6,11,13-14,18-19,31-34H,5,7-10,12H2,1-4H3/t13-,14+,18+,19-,28+,29-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 526.58 g/mol, XLogP of 3.90, 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,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 is sourced from PubChem (CID 102220881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 102220881 — identifiers, structure, computed properties (public domain)

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