(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R,19R)-16,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,15-dione

C27H40O6 — CID 100956364

IUPAC(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R,19R)-16,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,15-dione
SMILESC[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@@H](O)C5C[C@@H](O)C(=O)C[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C27H40O6/c1-13-5-6-27(32-12-13)14(2)24-22(33-27)9-17-15-7-19(28)18-8-20(29)21(30)11-25(18,3)16(15)10-23(31)26(17,24)4/h13-20,22,24,28-29H,5-12H2,1-4H3/t13-,14+,15-,16+,17+,18?,19-,20-,22+,24+,25-,26-,27-/m1/s1
InChIKeyROPIWDGDGKMOOV-VXPPRFKNSA-N
MW460.61 g/mol
LogP3.12
Rot. Bonds

About (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R,19R)-16,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,15-dione

(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R,19R)-16,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,15-dione (PubChem CID 100956364) has the molecular formula C27H40O6 and a molecular weight of 460.61 g/mol. Its IUPAC name is (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R,19R)-16,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,15-dione.

Molecular Properties

Compound Name(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R,19R)-16,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,15-dione
PubChem CID100956364
Molecular FormulaC27H40O6
Molecular Weight460.61 g/mol
Exact Mass460.28
IUPAC Name(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R,19R)-16,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,15-dione
SMILESC[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@@H](O)C5C[C@@H](O)C(=O)C[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C27H40O6/c1-13-5-6-27(32-12-13)14(2)24-22(33-27)9-17-15-7-19(28)18-8-20(29)21(30)11-25(18,3)16(15)10-23(31)26(17,24)4/h13-20,22,24,28-29H,5-12H2,1-4H3/t13-,14+,15-,16+,17+,18?,19-,20-,22+,24+,25-,26-,27-/m1/s1
InChIKeyROPIWDGDGKMOOV-VXPPRFKNSA-N
XLogP3.12
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R,19R)-16,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,15-dione with MolForge

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Related Compounds

(1S,2R,4R,5'R,6R,7R,8S,9S,12R,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
CID 124933297
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
CID 152767105
(1S,2R,4R,5'S,6S,7R,8S,9S,12R,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
CID 124933295
(5'R,7S,9S,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
CID 16728674
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,2'-oxane]-10,16-dione
CID 15838770
[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 100966056
(5'R,6R,7S,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-10,16-dione
CID 10048127
(1R,2S,4S,6R,7R,8R,9S,12S,13S)-7-(hydroxymethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
CID 67767251
(1S,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-11-one
CID 67738524
(1S,2R,4S,5'R,6R,7S,8S,9S,12R,13R,16R,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,19-diol
CID 124904322
16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-11-one
CID 71439853
(1R,2R,4S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,19-triol
CID 162923583

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R,19R)-16,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,15-dione?
The IUPAC name of (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R,19R)-16,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,15-dione (CID 100956364) is (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R,19R)-16,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,15-dione.
What is the SMILES notation for (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R,19R)-16,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,15-dione?
The canonical SMILES for (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R,19R)-16,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,15-dione is C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@@H](O)C5C[C@@H](O)C(=O)C[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C.
What is the InChIKey of (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R,19R)-16,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,15-dione?
The InChIKey is ROPIWDGDGKMOOV-VXPPRFKNSA-N. The full InChI is InChI=1S/C27H40O6/c1-13-5-6-27(32-12-13)14(2)24-22(33-27)9-17-15-7-19(28)18-8-20(29)21(30)11-25(18,3)16(15)10-23(31)26(17,24)4/h13-20,22,24,28-29H,5-12H2,1-4H3/t13-,14+,15-,16+,17+,18?,19-,20-,22+,24+,25-,26-,27-/m1/s1.
What are the key properties of (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R,19R)-16,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,15-dione?
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R,19R)-16,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,15-dione has a molecular weight of 460.61 g/mol, XLogP of 3.12, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R,19R)-16,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,15-dione is sourced from PubChem (CID 100956364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).