6'-but-2-en-2-yl-3',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one

C35H52O8 — CID 85270169

IUPAC6'-but-2-en-2-yl-3',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one
SMILESCC=C(C)C1OC2(CC3CC(CC=C(C)CC(C)C=CC=C(C)C4(O)C(C=C(C)C(OC)C4O)C(=O)O3)O2)C(O)CC1C
InChIInChI=1S/C35H52O8/c1-9-22(4)30-24(6)17-29(36)34(43-30)19-27-18-26(42-34)14-13-21(3)15-20(2)11-10-12-25(7)35(39)28(33(38)41-27)16-23(5)31(40-8)32(35)37/h9-13,16,20,24,26-32,36-37,39H,14-15,17-19H2,1-8H3
InChIKeyAZADTSXNOSADFV-UHFFFAOYSA-N
MW600.79 g/mol
LogP5.09
Rot. Bonds2

About 6'-but-2-en-2-yl-3',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one

6'-but-2-en-2-yl-3',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one (PubChem CID 85270169) has the molecular formula C35H52O8 and a molecular weight of 600.79 g/mol. Its IUPAC name is 6'-but-2-en-2-yl-3',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one.

Molecular Properties

Compound Name6'-but-2-en-2-yl-3',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one
PubChem CID85270169
Molecular FormulaC35H52O8
Molecular Weight600.79 g/mol
Exact Mass600.37
IUPAC Name6'-but-2-en-2-yl-3',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one
SMILESCC=C(C)C1OC2(CC3CC(CC=C(C)CC(C)C=CC=C(C)C4(O)C(C=C(C)C(OC)C4O)C(=O)O3)O2)C(O)CC1C
InChIInChI=1S/C35H52O8/c1-9-22(4)30-24(6)17-29(36)34(43-30)19-27-18-26(42-34)14-13-21(3)15-20(2)11-10-12-25(7)35(39)28(33(38)41-27)16-23(5)31(40-8)32(35)37/h9-13,16,20,24,26-32,36-37,39H,14-15,17-19H2,1-8H3
InChIKeyAZADTSXNOSADFV-UHFFFAOYSA-N
XLogP5.09
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.79
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6'-but-2-en-2-yl-3',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6'-but-2-en-2-yl-3',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one?
The IUPAC name of 6'-but-2-en-2-yl-3',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one (CID 85270169) is 6'-but-2-en-2-yl-3',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one.
What is the SMILES notation for 6'-but-2-en-2-yl-3',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one?
The canonical SMILES for 6'-but-2-en-2-yl-3',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one is CC=C(C)C1OC2(CC3CC(CC=C(C)CC(C)C=CC=C(C)C4(O)C(C=C(C)C(OC)C4O)C(=O)O3)O2)C(O)CC1C.
What is the InChIKey of 6'-but-2-en-2-yl-3',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one?
The InChIKey is AZADTSXNOSADFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O8/c1-9-22(4)30-24(6)17-29(36)34(43-30)19-27-18-26(42-34)14-13-21(3)15-20(2)11-10-12-25(7)35(39)28(33(38)41-27)16-23(5)31(40-8)32(35)37/h9-13,16,20,24,26-32,36-37,39H,14-15,17-19H2,1-8H3.
What are the key properties of 6'-but-2-en-2-yl-3',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one?
6'-but-2-en-2-yl-3',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one has a molecular weight of 600.79 g/mol, XLogP of 5.09, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-but-2-en-2-yl-3',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one is sourced from PubChem (CID 85270169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).