(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

C27H40O4 — CID 124909837

IUPAC(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
SMILESC=C1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C
InChIInChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,16,18-24,28-29H,1,6-14H2,2-4H3/t16-,18-,19+,20-,21-,22-,23+,24-,25+,26+,27-/m1/s1
InChIKeyALTRINCJVPIQNK-YKHFIXPOSA-N
MW428.61 g/mol
LogP4.60
Rot. Bonds

About (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

(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 (PubChem CID 124909837) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124909837
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name(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
SMILESC=C1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C
InChIInChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,16,18-24,28-29H,1,6-14H2,2-4H3/t16-,18-,19+,20-,21-,22-,23+,24-,25+,26+,27-/m1/s1
InChIKeyALTRINCJVPIQNK-YKHFIXPOSA-N
XLogP4.60
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 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
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
2-[4,5-dihydroxy-2-(16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 162926612
(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-5-hydroxy-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 10440544
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
(1S,2S,4S,6R,7S,8R,9S,12S,13S,14R,16S,18S)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,16,18-triol
CID 10950372
2-[2-(14,15-dihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 85112140
[(3S,4R,5R,6S)-4-hydroxy-6-[(1S,2S,6R,7S,9S,12S,13R,14R,16R)-16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] hydrogen sulfate
CID 10771562
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C.
What is the InChIKey of (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?
The InChIKey is ALTRINCJVPIQNK-YKHFIXPOSA-N. The full InChI is InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,16,18-24,28-29H,1,6-14H2,2-4H3/t16-,18-,19+,20-,21-,22-,23+,24-,25+,26+,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 428.61 g/mol, XLogP of 4.60, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124909837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).