(1S,4R,5'S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-7,8,9-trihydroxy-5',6,6',10,14,16-hexamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one

C31H46O7 — CID 10554225

IUPAC(1S,4R,5'S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-7,8,9-trihydroxy-5',6,6',10,14,16-hexamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one
SMILESCC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C(\C)[C@]2(O)[C@H](O)[C@@H]1O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3
InChIInChI=1S/C31H46O7/c1-18-8-7-9-22(5)31(35)26(15-21(4)27(32)28(31)33)29(34)36-25-16-24(11-10-19(2)14-18)38-30(17-25)13-12-20(3)23(6)37-30/h7-10,15,18,20,23-28,32-33,35H,11-14,16-17H2,1-6H3/b8-7+,19-10+,22-9+/t18-,20-,23+,24+,25-,26-,27+,28+,30-,31+/m0/s1
InChIKeyBAYQGUBTKMOTSJ-WZCFKJIISA-N
MW530.70 g/mol
LogP4.52
Rot. Bonds

About (1S,4R,5'S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-7,8,9-trihydroxy-5',6,6',10,14,16-hexamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one

(1S,4R,5'S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-7,8,9-trihydroxy-5',6,6',10,14,16-hexamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one (PubChem CID 10554225) has the molecular formula C31H46O7 and a molecular weight of 530.70 g/mol. Its IUPAC name is (1S,4R,5'S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-7,8,9-trihydroxy-5',6,6',10,14,16-hexamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one.

Molecular Properties

Compound Name(1S,4R,5'S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-7,8,9-trihydroxy-5',6,6',10,14,16-hexamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one
PubChem CID10554225
Molecular FormulaC31H46O7
Molecular Weight530.70 g/mol
Exact Mass530.32
IUPAC Name(1S,4R,5'S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-7,8,9-trihydroxy-5',6,6',10,14,16-hexamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one
SMILESCC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C(\C)[C@]2(O)[C@H](O)[C@@H]1O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3
InChIInChI=1S/C31H46O7/c1-18-8-7-9-22(5)31(35)26(15-21(4)27(32)28(31)33)29(34)36-25-16-24(11-10-19(2)14-18)38-30(17-25)13-12-20(3)23(6)37-30/h7-10,15,18,20,23-28,32-33,35H,11-14,16-17H2,1-6H3/b8-7+,19-10+,22-9+/t18-,20-,23+,24+,25-,26-,27+,28+,30-,31+/m0/s1
InChIKeyBAYQGUBTKMOTSJ-WZCFKJIISA-N
XLogP4.52
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.70
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,4R,5'S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-7,8,9-trihydroxy-5',6,6',10,14,16-hexamethylspiro[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 (1S,4R,5'S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-7,8,9-trihydroxy-5',6,6',10,14,16-hexamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one?
The IUPAC name of (1S,4R,5'S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-7,8,9-trihydroxy-5',6,6',10,14,16-hexamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one (CID 10554225) is (1S,4R,5'S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-7,8,9-trihydroxy-5',6,6',10,14,16-hexamethylspiro[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 (1S,4R,5'S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-7,8,9-trihydroxy-5',6,6',10,14,16-hexamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one?
The canonical SMILES for (1S,4R,5'S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-7,8,9-trihydroxy-5',6,6',10,14,16-hexamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one is CC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C(\C)[C@]2(O)[C@H](O)[C@@H]1O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3.
What is the InChIKey of (1S,4R,5'S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-7,8,9-trihydroxy-5',6,6',10,14,16-hexamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one?
The InChIKey is BAYQGUBTKMOTSJ-WZCFKJIISA-N. The full InChI is InChI=1S/C31H46O7/c1-18-8-7-9-22(5)31(35)26(15-21(4)27(32)28(31)33)29(34)36-25-16-24(11-10-19(2)14-18)38-30(17-25)13-12-20(3)23(6)37-30/h7-10,15,18,20,23-28,32-33,35H,11-14,16-17H2,1-6H3/b8-7+,19-10+,22-9+/t18-,20-,23+,24+,25-,26-,27+,28+,30-,31+/m0/s1.
What are the key properties of (1S,4R,5'S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-7,8,9-trihydroxy-5',6,6',10,14,16-hexamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one?
(1S,4R,5'S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-7,8,9-trihydroxy-5',6,6',10,14,16-hexamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one has a molecular weight of 530.70 g/mol, XLogP of 4.52, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5'S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-7,8,9-trihydroxy-5',6,6',10,14,16-hexamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one is sourced from PubChem (CID 10554225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).