(1S,3'R,4R,5'S,6'S,7S,9S,10E,12E,14R,16E,19R,21S)-6'-[(E)-but-2-en-2-yl]-3',9-dihydroxy-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

C35H52O8 — CID 10698827

IUPAC(1S,3'R,4R,5'S,6'S,7S,9S,10E,12E,14R,16E,19R,21S)-6'-[(E)-but-2-en-2-yl]-3',9-dihydroxy-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
SMILESC/C=C(\C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C(\CO)[C@]4(O)C[C@H](OC)C(C)=C[C@H]4C(=O)O3)O2)[C@H](O)C[C@@H]1C
InChIInChI=1S/C35H52O8/c1-8-23(4)32-25(6)16-31(37)35(43-32)18-28-17-27(42-35)13-12-22(3)14-21(2)10-9-11-26(20-36)34(39)19-30(40-7)24(5)15-29(34)33(38)41-28/h8-12,15,21,25,27-32,36-37,39H,13-14,16-20H2,1-7H3/b10-9+,22-12+,23-8+,26-11+/t21-,25-,27+,28-,29-,30-,31+,32+,34+,35-/m0/s1
InChIKeyRZZQRUATDNDCKY-BDIOVGCPSA-N
MW600.79 g/mol
LogP5.09
Rot. Bonds3

About (1S,3'R,4R,5'S,6'S,7S,9S,10E,12E,14R,16E,19R,21S)-6'-[(E)-but-2-en-2-yl]-3',9-dihydroxy-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

(1S,3'R,4R,5'S,6'S,7S,9S,10E,12E,14R,16E,19R,21S)-6'-[(E)-but-2-en-2-yl]-3',9-dihydroxy-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 10698827) has the molecular formula C35H52O8 and a molecular weight of 600.79 g/mol. Its IUPAC name is (1S,3'R,4R,5'S,6'S,7S,9S,10E,12E,14R,16E,19R,21S)-6'-[(E)-but-2-en-2-yl]-3',9-dihydroxy-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(1S,3'R,4R,5'S,6'S,7S,9S,10E,12E,14R,16E,19R,21S)-6'-[(E)-but-2-en-2-yl]-3',9-dihydroxy-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 CID10698827
Molecular FormulaC35H52O8
Molecular Weight600.79 g/mol
Exact Mass600.37
IUPAC Name(1S,3'R,4R,5'S,6'S,7S,9S,10E,12E,14R,16E,19R,21S)-6'-[(E)-but-2-en-2-yl]-3',9-dihydroxy-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
SMILESC/C=C(\C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C(\CO)[C@]4(O)C[C@H](OC)C(C)=C[C@H]4C(=O)O3)O2)[C@H](O)C[C@@H]1C
InChIInChI=1S/C35H52O8/c1-8-23(4)32-25(6)16-31(37)35(43-32)18-28-17-27(42-35)13-12-22(3)14-21(2)10-9-11-26(20-36)34(39)19-30(40-7)24(5)15-29(34)33(38)41-28/h8-12,15,21,25,27-32,36-37,39H,13-14,16-20H2,1-7H3/b10-9+,22-12+,23-8+,26-11+/t21-,25-,27+,28-,29-,30-,31+,32+,34+,35-/m0/s1
InChIKeyRZZQRUATDNDCKY-BDIOVGCPSA-N
XLogP5.09
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
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 (1S,3'R,4R,5'S,6'S,7S,9S,10E,12E,14R,16E,19R,21S)-6'-[(E)-but-2-en-2-yl]-3',9-dihydroxy-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 (1S,3'R,4R,5'S,6'S,7S,9S,10E,12E,14R,16E,19R,21S)-6'-[(E)-but-2-en-2-yl]-3',9-dihydroxy-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 (1S,3'R,4R,5'S,6'S,7S,9S,10E,12E,14R,16E,19R,21S)-6'-[(E)-but-2-en-2-yl]-3',9-dihydroxy-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 10698827) is (1S,3'R,4R,5'S,6'S,7S,9S,10E,12E,14R,16E,19R,21S)-6'-[(E)-but-2-en-2-yl]-3',9-dihydroxy-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 (1S,3'R,4R,5'S,6'S,7S,9S,10E,12E,14R,16E,19R,21S)-6'-[(E)-but-2-en-2-yl]-3',9-dihydroxy-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 (1S,3'R,4R,5'S,6'S,7S,9S,10E,12E,14R,16E,19R,21S)-6'-[(E)-but-2-en-2-yl]-3',9-dihydroxy-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 C/C=C(\C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C(\CO)[C@]4(O)C[C@H](OC)C(C)=C[C@H]4C(=O)O3)O2)[C@H](O)C[C@@H]1C.
What is the InChIKey of (1S,3'R,4R,5'S,6'S,7S,9S,10E,12E,14R,16E,19R,21S)-6'-[(E)-but-2-en-2-yl]-3',9-dihydroxy-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 RZZQRUATDNDCKY-BDIOVGCPSA-N. The full InChI is InChI=1S/C35H52O8/c1-8-23(4)32-25(6)16-31(37)35(43-32)18-28-17-27(42-35)13-12-22(3)14-21(2)10-9-11-26(20-36)34(39)19-30(40-7)24(5)15-29(34)33(38)41-28/h8-12,15,21,25,27-32,36-37,39H,13-14,16-20H2,1-7H3/b10-9+,22-12+,23-8+,26-11+/t21-,25-,27+,28-,29-,30-,31+,32+,34+,35-/m0/s1.
What are the key properties of (1S,3'R,4R,5'S,6'S,7S,9S,10E,12E,14R,16E,19R,21S)-6'-[(E)-but-2-en-2-yl]-3',9-dihydroxy-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?
(1S,3'R,4R,5'S,6'S,7S,9S,10E,12E,14R,16E,19R,21S)-6'-[(E)-but-2-en-2-yl]-3',9-dihydroxy-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 600.79 g/mol, XLogP of 5.09, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3'R,4R,5'S,6'S,7S,9S,10E,12E,14R,16E,19R,21S)-6'-[(E)-but-2-en-2-yl]-3',9-dihydroxy-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 10698827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).