(10Z,12E,16Z)-6'-ethyl-9-hydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one

C33H50O7 — CID 6443029

IUPAC(10Z,12E,16Z)-6'-ethyl-9-hydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one
SMILESCCC1OC2(CCC1C)CC1CC(C/C=C(/C)CC(C)/C=C/C=C(/CO)C3(O)CC(OC)C(C)=CC3C(=O)O1)O2
InChIInChI=1S/C33H50O7/c1-7-29-23(4)13-14-32(40-29)18-27-17-26(39-32)12-11-22(3)15-21(2)9-8-10-25(20-34)33(36)19-30(37-6)24(5)16-28(33)31(35)38-27/h8-11,16,21,23,26-30,34,36H,7,12-15,17-20H2,1-6H3/b9-8+,22-11-,25-10-
InChIKeyPGFGQERXTDRVHO-SVHMSXJUSA-N
MW558.76 g/mol
LogP5.56
Rot. Bonds3

About (10Z,12E,16Z)-6'-ethyl-9-hydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one

(10Z,12E,16Z)-6'-ethyl-9-hydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one (PubChem CID 6443029) has the molecular formula C33H50O7 and a molecular weight of 558.76 g/mol. Its IUPAC name is (10Z,12E,16Z)-6'-ethyl-9-hydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one.

Molecular Properties

Compound Name(10Z,12E,16Z)-6'-ethyl-9-hydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one
PubChem CID6443029
Molecular FormulaC33H50O7
Molecular Weight558.76 g/mol
Exact Mass558.36
IUPAC Name(10Z,12E,16Z)-6'-ethyl-9-hydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one
SMILESCCC1OC2(CCC1C)CC1CC(C/C=C(/C)CC(C)/C=C/C=C(/CO)C3(O)CC(OC)C(C)=CC3C(=O)O1)O2
InChIInChI=1S/C33H50O7/c1-7-29-23(4)13-14-32(40-29)18-27-17-26(39-32)12-11-22(3)15-21(2)9-8-10-25(20-34)33(36)19-30(37-6)24(5)16-28(33)31(35)38-27/h8-11,16,21,23,26-30,34,36H,7,12-15,17-20H2,1-6H3/b9-8+,22-11-,25-10-
InChIKeyPGFGQERXTDRVHO-SVHMSXJUSA-N
XLogP5.56
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.76
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (10Z,12E,16Z)-6'-ethyl-9-hydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethylspiro[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 (10Z,12E,16Z)-6'-ethyl-9-hydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one?
The IUPAC name of (10Z,12E,16Z)-6'-ethyl-9-hydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one (CID 6443029) is (10Z,12E,16Z)-6'-ethyl-9-hydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethylspiro[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 (10Z,12E,16Z)-6'-ethyl-9-hydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one?
The canonical SMILES for (10Z,12E,16Z)-6'-ethyl-9-hydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one is CCC1OC2(CCC1C)CC1CC(C/C=C(/C)CC(C)/C=C/C=C(/CO)C3(O)CC(OC)C(C)=CC3C(=O)O1)O2.
What is the InChIKey of (10Z,12E,16Z)-6'-ethyl-9-hydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one?
The InChIKey is PGFGQERXTDRVHO-SVHMSXJUSA-N. The full InChI is InChI=1S/C33H50O7/c1-7-29-23(4)13-14-32(40-29)18-27-17-26(39-32)12-11-22(3)15-21(2)9-8-10-25(20-34)33(36)19-30(37-6)24(5)16-28(33)31(35)38-27/h8-11,16,21,23,26-30,34,36H,7,12-15,17-20H2,1-6H3/b9-8+,22-11-,25-10-.
What are the key properties of (10Z,12E,16Z)-6'-ethyl-9-hydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one?
(10Z,12E,16Z)-6'-ethyl-9-hydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one has a molecular weight of 558.76 g/mol, XLogP of 5.56, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z,12E,16Z)-6'-ethyl-9-hydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one is sourced from PubChem (CID 6443029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).