5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',14,16-tetrol

C27H42O6 — CID 632342

IUPAC5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',14,16-tetrol
SMILESCC1COC2(OC3CC4C5CC=C6CC(O)CC(O)C6(C)C5CCC4(C)C3C2C)C(O)C1O
InChIInChI=1S/C27H42O6/c1-13-12-32-27(24(31)23(13)30)14(2)22-20(33-27)11-19-17-6-5-15-9-16(28)10-21(29)26(15,4)18(17)7-8-25(19,22)3/h5,13-14,16-24,28-31H,6-12H2,1-4H3
InChIKeyYKEDJRDTHURFJC-UHFFFAOYSA-N
MW462.63 g/mol
LogP2.63
Rot. Bonds

About 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',14,16-tetrol

5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',14,16-tetrol (PubChem CID 632342) has the molecular formula C27H42O6 and a molecular weight of 462.63 g/mol. Its IUPAC name is 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',14,16-tetrol.

Molecular Properties

Compound Name5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',14,16-tetrol
PubChem CID632342
Molecular FormulaC27H42O6
Molecular Weight462.63 g/mol
Exact Mass462.30
IUPAC Name5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',14,16-tetrol
SMILESCC1COC2(OC3CC4C5CC=C6CC(O)CC(O)C6(C)C5CCC4(C)C3C2C)C(O)C1O
InChIInChI=1S/C27H42O6/c1-13-12-32-27(24(31)23(13)30)14(2)22-20(33-27)11-19-17-6-5-15-9-16(28)10-21(29)26(15,4)18(17)7-8-25(19,22)3/h5,13-14,16-24,28-31H,6-12H2,1-4H3
InChIKeyYKEDJRDTHURFJC-UHFFFAOYSA-N
XLogP2.63
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.63
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',14,16-tetrol with MolForge

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Related Compounds

(5'S,7R,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol
CID 11517602
(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol
CID 24849056
(1S,2R,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol
CID 162958834
(1S,2S,3'S,4S,4'S,5'S,6S,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-triol
CID 10327667
3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3',14,16-triol
CID 12892946
(1R,2R,4R,6R,7R,8S,9S,12R,13R,14S,16R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol
CID 124909837
(1S,2S,2'R,3'R,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-2',5',16-triol
CID 71602727
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(1S,2S,3'S,4S,4'R,5'S,6S,7S,8R,9S,12S,13R,16S)-3',4'-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 11331681
[(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,5'S,6S,7S,8R,9S,12S,13R,14R,16R)-3',16-dihydroxy-5',7,9,13-tetramethyl-4'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
CID 10351147
(1S,4S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
CID 129225054
(1S,2S,4S,5'R,6S,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
CID 44630243
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(3'S,4'S,7S,9S,13R,14R,16R)-3',16-dihydroxy-7,9,13-trimethyl-5'-methylidene-4'-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 46912553

Frequently Asked Questions

What is the IUPAC name of 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',14,16-tetrol?
The IUPAC name of 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',14,16-tetrol (CID 632342) is 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',14,16-tetrol.
What is the SMILES notation for 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',14,16-tetrol?
The canonical SMILES for 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',14,16-tetrol is CC1COC2(OC3CC4C5CC=C6CC(O)CC(O)C6(C)C5CCC4(C)C3C2C)C(O)C1O.
What is the InChIKey of 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',14,16-tetrol?
The InChIKey is YKEDJRDTHURFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O6/c1-13-12-32-27(24(31)23(13)30)14(2)22-20(33-27)11-19-17-6-5-15-9-16(28)10-21(29)26(15,4)18(17)7-8-25(19,22)3/h5,13-14,16-24,28-31H,6-12H2,1-4H3.
What are the key properties of 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',14,16-tetrol?
5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',14,16-tetrol has a molecular weight of 462.63 g/mol, XLogP of 2.63, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',14,16-tetrol is sourced from PubChem (CID 632342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).