(1S,13S,15R)-6-hydroxy-8-methoxy-17,17-dimethyl-5-(2-methylbut-3-en-2-yl)-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione

C29H34O6 — CID 101027046

About (1S,13S,15R)-6-hydroxy-8-methoxy-17,17-dimethyl-5-(2-methylbut-3-en-2-yl)-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione

(1S,13S,15R)-6-hydroxy-8-methoxy-17,17-dimethyl-5-(2-methylbut-3-en-2-yl)-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione (PubChem CID 101027046) has the molecular formula C29H34O6 and a molecular weight of 478.59 g/mol. Its IUPAC name is (1S,13S,15R)-6-hydroxy-8-methoxy-17,17-dimethyl-5-(2-methylbut-3-en-2-yl)-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione.

Molecular Properties

• Compound Name: (1S,13S,15R)-6-hydroxy-8-methoxy-17,17-dimethyl-5-(2-methylbut-3-en-2-yl)-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
• PubChem CID: 101027046
• Molecular Formula: C29H34O6
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.24
• IUPAC Name: (1S,13S,15R)-6-hydroxy-8-methoxy-17,17-dimethyl-5-(2-methylbut-3-en-2-yl)-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
• SMILES: C=CC(C)(C)c1c(O)cc(OC)c2c1OC13C(=C[C@@H]4CC1C(C)(C)O[C@@]3(CC=C(C)C)C4=O)C2=O
• InChI: InChI=1S/C29H34O6/c1-9-26(4,5)22-18(30)14-19(33-8)21-23(31)17-12-16-13-20-27(6,7)35-28(25(16)32,11-10-15(2)3)29(17,20)34-24(21)22/h9-10,12,14,16,20,30H,1,11,13H2,2-8H3/t16-,20?,28+,29?/m1/s1
• InChIKey: IZKKHVXIKQNASF-YLVQVOGDSA-N
• XLogP: 5.23
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,13S,15R)-6-hydroxy-8-methoxy-17,17-dimethyl-5-(2-methylbut-3-en-2-yl)-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione?

The IUPAC name of (1S,13S,15R)-6-hydroxy-8-methoxy-17,17-dimethyl-5-(2-methylbut-3-en-2-yl)-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione (CID 101027046) is (1S,13S,15R)-6-hydroxy-8-methoxy-17,17-dimethyl-5-(2-methylbut-3-en-2-yl)-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione.

What is the SMILES notation for (1S,13S,15R)-6-hydroxy-8-methoxy-17,17-dimethyl-5-(2-methylbut-3-en-2-yl)-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione?

The canonical SMILES for (1S,13S,15R)-6-hydroxy-8-methoxy-17,17-dimethyl-5-(2-methylbut-3-en-2-yl)-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione is C=CC(C)(C)c1c(O)cc(OC)c2c1OC13C(=C[C@@H]4CC1C(C)(C)O[C@@]3(CC=C(C)C)C4=O)C2=O.

What is the InChIKey of (1S,13S,15R)-6-hydroxy-8-methoxy-17,17-dimethyl-5-(2-methylbut-3-en-2-yl)-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione?

The InChIKey is IZKKHVXIKQNASF-YLVQVOGDSA-N. The full InChI is InChI=1S/C29H34O6/c1-9-26(4,5)22-18(30)14-19(33-8)21-23(31)17-12-16-13-20-27(6,7)35-28(25(16)32,11-10-15(2)3)29(17,20)34-24(21)22/h9-10,12,14,16,20,30H,1,11,13H2,2-8H3/t16-,20?,28+,29?/m1/s1.

What are the key properties of (1S,13S,15R)-6-hydroxy-8-methoxy-17,17-dimethyl-5-(2-methylbut-3-en-2-yl)-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione?

(1S,13S,15R)-6-hydroxy-8-methoxy-17,17-dimethyl-5-(2-methylbut-3-en-2-yl)-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione has a molecular weight of 478.59 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,13S,15R)-6-hydroxy-8-methoxy-17,17-dimethyl-5-(2-methylbut-3-en-2-yl)-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione is sourced from PubChem (CID 101027046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).