(6R,7S,9S,13R,15R,16R,18R,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,18,19-tetrol

C27H44O6 — CID 155486513

IUPAC(6R,7S,9S,13R,15R,16R,18R,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,18,19-tetrol
SMILESCC1CC[C@@]2(OC1)OC1CC3C4C[C@@H](O)[C@@]5(O)C[C@@H](O)[C@H](O)C[C@]5(C)C4CC[C@]3(C)C1C2C
InChIInChI=1S/C27H44O6/c1-14-5-8-27(32-13-14)15(2)23-21(33-27)10-18-16-9-22(30)26(31)12-20(29)19(28)11-25(26,4)17(16)6-7-24(18,23)3/h14-23,28-31H,5-13H2,1-4H3/t14?,15?,16?,17?,18?,19-,20-,21?,22-,23?,24+,25-,26+,27-/m1/s1
InChIKeyJASYOPOIUHUBJK-HUDWNKMPSA-N
MW464.64 g/mol
LogP2.85
Rot. Bonds

About (6R,7S,9S,13R,15R,16R,18R,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,18,19-tetrol

(6R,7S,9S,13R,15R,16R,18R,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,18,19-tetrol (PubChem CID 155486513) has the molecular formula C27H44O6 and a molecular weight of 464.64 g/mol. Its IUPAC name is (6R,7S,9S,13R,15R,16R,18R,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,18,19-tetrol.

Molecular Properties

Compound Name(6R,7S,9S,13R,15R,16R,18R,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,18,19-tetrol
PubChem CID155486513
Molecular FormulaC27H44O6
Molecular Weight464.64 g/mol
Exact Mass464.31
IUPAC Name(6R,7S,9S,13R,15R,16R,18R,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,18,19-tetrol
SMILESCC1CC[C@@]2(OC1)OC1CC3C4C[C@@H](O)[C@@]5(O)C[C@@H](O)[C@H](O)C[C@]5(C)C4CC[C@]3(C)C1C2C
InChIInChI=1S/C27H44O6/c1-14-5-8-27(32-13-14)15(2)23-21(33-27)10-18-16-9-22(30)26(31)12-20(29)19(28)11-25(26,4)17(16)6-7-24(18,23)3/h14-23,28-31H,5-13H2,1-4H3/t14?,15?,16?,17?,18?,19-,20-,21?,22-,23?,24+,25-,26+,27-/m1/s1
InChIKeyJASYOPOIUHUBJK-HUDWNKMPSA-N
XLogP2.85
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (6R,7S,9S,13R,15R,16R,18R,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,18,19-tetrol with MolForge

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Related Compounds

[(1S,2R,4R,5'R,6R,7S,8S,9S,12R,13R,15R,16S,18R,19S)-16-benzoyloxy-18,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] benzoate
CID 124901702
(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
(1R,2R,4R,5'S,6R,7S,8S,9S,12R,13R,16R,18S,19S)-5',7,9,13,19-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18-diol
CID 124910140
(1R,2R,4R,5'R,6R,7R,8S,9S,12R,13R,16R,18S,19S)-5',7,9,13,19-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18-diol
CID 124910139
(6R,7S,9S,13R,18S)-5',7,9,13,19-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18-diol
CID 163332149
(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
(2S,5'R,6R,9S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol
CID 24884117
(1R,2R,4R,5'S,6R,7S,8S,9S,12S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol
CID 162984357
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S,16R,18S)-16-amino-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one
CID 11641201
[(1R,2R,4R,5'S,6R,7R,8S,9S,12R,13R,16S,18R,19S)-19-acetyloxy-18-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 125033307
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S,16R,18R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one
CID 70298790
(1S,2S,4S,6R,7S,8R,9S,12S,13R,18R,20S)-5',7,9,13-tetramethylspiro[5,19-dioxahexacyclo[10.9.0.02,9.04,8.013,18.018,20]henicosane-6,2'-oxane]
CID 137446039

Frequently Asked Questions

What is the IUPAC name of (6R,7S,9S,13R,15R,16R,18R,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,18,19-tetrol?
The IUPAC name of (6R,7S,9S,13R,15R,16R,18R,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,18,19-tetrol (CID 155486513) is (6R,7S,9S,13R,15R,16R,18R,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,18,19-tetrol.
What is the SMILES notation for (6R,7S,9S,13R,15R,16R,18R,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,18,19-tetrol?
The canonical SMILES for (6R,7S,9S,13R,15R,16R,18R,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,18,19-tetrol is CC1CC[C@@]2(OC1)OC1CC3C4C[C@@H](O)[C@@]5(O)C[C@@H](O)[C@H](O)C[C@]5(C)C4CC[C@]3(C)C1C2C.
What is the InChIKey of (6R,7S,9S,13R,15R,16R,18R,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,18,19-tetrol?
The InChIKey is JASYOPOIUHUBJK-HUDWNKMPSA-N. The full InChI is InChI=1S/C27H44O6/c1-14-5-8-27(32-13-14)15(2)23-21(33-27)10-18-16-9-22(30)26(31)12-20(29)19(28)11-25(26,4)17(16)6-7-24(18,23)3/h14-23,28-31H,5-13H2,1-4H3/t14?,15?,16?,17?,18?,19-,20-,21?,22-,23?,24+,25-,26+,27-/m1/s1.
What are the key properties of (6R,7S,9S,13R,15R,16R,18R,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,18,19-tetrol?
(6R,7S,9S,13R,15R,16R,18R,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,18,19-tetrol has a molecular weight of 464.64 g/mol, XLogP of 2.85, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,9S,13R,15R,16R,18R,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,18,19-tetrol is sourced from PubChem (CID 155486513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).