(1R,4S,4'S,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-6'-(3-chlorobut-1-en-2-yl)-4',24-dihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

C35H49ClO8 — CID 14782381

About (1R,4S,4'S,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-6'-(3-chlorobut-1-en-2-yl)-4',24-dihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

(1R,4S,4'S,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-6'-(3-chlorobut-1-en-2-yl)-4',24-dihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one (PubChem CID 14782381) has the molecular formula C35H49ClO8 and a molecular weight of 633.22 g/mol. Its IUPAC name is (1R,4S,4'S,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-6'-(3-chlorobut-1-en-2-yl)-4',24-dihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one.

Molecular Properties

• Compound Name: (1R,4S,4'S,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-6'-(3-chlorobut-1-en-2-yl)-4',24-dihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
• PubChem CID: 14782381
• Molecular Formula: C35H49ClO8
• Molecular Weight: 633.22 g/mol
• Exact Mass: 632.31
• IUPAC Name: (1R,4S,4'S,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-6'-(3-chlorobut-1-en-2-yl)-4',24-dihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
• SMILES: C=C(C(C)Cl)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](OC)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C
• InChI: InChI=1S/C35H49ClO8/c1-19-9-8-10-25-18-41-32-30(40-7)21(3)14-28(35(25,32)39)33(38)42-27-15-26(12-11-20(2)13-19)43-34(16-27)17-29(37)23(5)31(44-34)22(4)24(6)36/h8-11,14,19,23-24,26-32,37,39H,4,12-13,15-18H2,1-3,5-7H3/b9-8+,20-11+,25-10+/t19-,23-,24?,26+,27-,28-,29-,30+,31+,32+,34-,35+/m0/s1
• InChIKey: OGDBYBYXMNXYNJ-UWFSQTRESA-N
• XLogP: 5.32
• TPSA: 103.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.22
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4S,4'S,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-6'-(3-chlorobut-1-en-2-yl)-4',24-dihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?

The IUPAC name of (1R,4S,4'S,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-6'-(3-chlorobut-1-en-2-yl)-4',24-dihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one (CID 14782381) is (1R,4S,4'S,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-6'-(3-chlorobut-1-en-2-yl)-4',24-dihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one.

What is the SMILES notation for (1R,4S,4'S,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-6'-(3-chlorobut-1-en-2-yl)-4',24-dihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?

The canonical SMILES for (1R,4S,4'S,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-6'-(3-chlorobut-1-en-2-yl)-4',24-dihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one is C=C(C(C)Cl)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](OC)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C.

What is the InChIKey of (1R,4S,4'S,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-6'-(3-chlorobut-1-en-2-yl)-4',24-dihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?

The InChIKey is OGDBYBYXMNXYNJ-UWFSQTRESA-N. The full InChI is InChI=1S/C35H49ClO8/c1-19-9-8-10-25-18-41-32-30(40-7)21(3)14-28(35(25,32)39)33(38)42-27-15-26(12-11-20(2)13-19)43-34(16-27)17-29(37)23(5)31(44-34)22(4)24(6)36/h8-11,14,19,23-24,26-32,37,39H,4,12-13,15-18H2,1-3,5-7H3/b9-8+,20-11+,25-10+/t19-,23-,24?,26+,27-,28-,29-,30+,31+,32+,34-,35+/m0/s1.

What are the key properties of (1R,4S,4'S,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-6'-(3-chlorobut-1-en-2-yl)-4',24-dihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?

(1R,4S,4'S,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-6'-(3-chlorobut-1-en-2-yl)-4',24-dihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one has a molecular weight of 633.22 g/mol, XLogP of 5.32, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,4'S,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-6'-(3-chlorobut-1-en-2-yl)-4',24-dihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one is sourced from PubChem (CID 14782381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).