(1R,5R,7R,9S,10S,11S,12S,16S,17S)-7-ethenyl-3,3,7,9,13,13,16-heptamethyl-2,4,8-trioxatetracyclo[7.6.2.05,17.012,16]heptadecane-10,11-diol

C23H38O5 — CID 24874417

IUPAC(1R,5R,7R,9S,10S,11S,12S,16S,17S)-7-ethenyl-3,3,7,9,13,13,16-heptamethyl-2,4,8-trioxatetracyclo[7.6.2.05,17.012,16]heptadecane-10,11-diol
SMILESC=C[C@@]1(C)C[C@H]2OC(C)(C)O[C@@H]3CCC(C)(C)[C@@H]4[C@H](O)[C@H](O)[C@@](C)(O1)[C@H]2[C@@]34C
InChIInChI=1S/C23H38O5/c1-9-21(6)12-13-16-22(7)14(27-20(4,5)26-13)10-11-19(2,3)17(22)15(24)18(25)23(16,8)28-21/h9,13-18,24-25H,1,10-12H2,2-8H3/t13-,14-,15+,16-,17+,18+,21+,22-,23+/m1/s1
InChIKeyNYQBFZJIZNTSAH-SOUPCIKXSA-N
MW394.55 g/mol
LogP3.42
Rot. Bonds1

About (1R,5R,7R,9S,10S,11S,12S,16S,17S)-7-ethenyl-3,3,7,9,13,13,16-heptamethyl-2,4,8-trioxatetracyclo[7.6.2.05,17.012,16]heptadecane-10,11-diol

(1R,5R,7R,9S,10S,11S,12S,16S,17S)-7-ethenyl-3,3,7,9,13,13,16-heptamethyl-2,4,8-trioxatetracyclo[7.6.2.05,17.012,16]heptadecane-10,11-diol (PubChem CID 24874417) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is (1R,5R,7R,9S,10S,11S,12S,16S,17S)-7-ethenyl-3,3,7,9,13,13,16-heptamethyl-2,4,8-trioxatetracyclo[7.6.2.05,17.012,16]heptadecane-10,11-diol.

Molecular Properties

Compound Name(1R,5R,7R,9S,10S,11S,12S,16S,17S)-7-ethenyl-3,3,7,9,13,13,16-heptamethyl-2,4,8-trioxatetracyclo[7.6.2.05,17.012,16]heptadecane-10,11-diol
PubChem CID24874417
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name(1R,5R,7R,9S,10S,11S,12S,16S,17S)-7-ethenyl-3,3,7,9,13,13,16-heptamethyl-2,4,8-trioxatetracyclo[7.6.2.05,17.012,16]heptadecane-10,11-diol
SMILESC=C[C@@]1(C)C[C@H]2OC(C)(C)O[C@@H]3CCC(C)(C)[C@@H]4[C@H](O)[C@H](O)[C@@](C)(O1)[C@H]2[C@@]34C
InChIInChI=1S/C23H38O5/c1-9-21(6)12-13-16-22(7)14(27-20(4,5)26-13)10-11-19(2,3)17(22)15(24)18(25)23(16,8)28-21/h9,13-18,24-25H,1,10-12H2,2-8H3/t13-,14-,15+,16-,17+,18+,21+,22-,23+/m1/s1
InChIKeyNYQBFZJIZNTSAH-SOUPCIKXSA-N
XLogP3.42
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,5R,7R,9S,10S,11S,12S,16S,17S)-7-ethenyl-3,3,7,9,13,13,16-heptamethyl-2,4,8-trioxatetracyclo[7.6.2.05,17.012,16]heptadecane-10,11-diol with MolForge

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Related Compounds

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(1S,2S,6S,7S,9R,11R,12S,13S,14R)-9-ethenyl-11,14-dihydroxy-7,9,13,17,17-pentamethyl-3,5,8-trioxatetracyclo[11.4.0.02,6.07,12]heptadecan-4-one
CID 24874419
(1S,2S,6S,7S,9R,11R,12S,13S,14S)-9-ethenyl-11,14-dihydroxy-7,9,13,17,17-pentamethyl-3,5,8-trioxatetracyclo[11.4.0.02,6.07,12]heptadecan-4-one
CID 24874421
[(3R,4aS,5S,6aS,10S,10aS,10bR)-5-acetyloxy-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] acetate
CID 54145227
(3R,4aR,5S,6S,6aR,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one
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(5S)-5-ethenyl-5-methyloxolan-2-ol
CID 15241028
[(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-sulfinooxy-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] 2-(dimethylamino)acetate
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(1S,2R,6S,7S,8S,9R,11S,15S)-9-methoxy-4,4,14,14,15-pentamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecan-7-ol
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2-[(3R,4aS,5S,6S,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl]acetic acid
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[(1S,4R,6R,7S,11S,12S,13R,16S,20R)-4-ethenyl-4,6,9,9,13,18,18,20-octamethyl-2-oxo-5,8,10,17,19-pentaoxapentacyclo[10.7.1.01,6.07,11.016,20]icosan-13-yl]methyl acetate
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CID 146225314
[(3R,4aS,5S,6aS,10S,10aS,10bR)-10-amino-3-ethenyl-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of (1R,5R,7R,9S,10S,11S,12S,16S,17S)-7-ethenyl-3,3,7,9,13,13,16-heptamethyl-2,4,8-trioxatetracyclo[7.6.2.05,17.012,16]heptadecane-10,11-diol?
The IUPAC name of (1R,5R,7R,9S,10S,11S,12S,16S,17S)-7-ethenyl-3,3,7,9,13,13,16-heptamethyl-2,4,8-trioxatetracyclo[7.6.2.05,17.012,16]heptadecane-10,11-diol (CID 24874417) is (1R,5R,7R,9S,10S,11S,12S,16S,17S)-7-ethenyl-3,3,7,9,13,13,16-heptamethyl-2,4,8-trioxatetracyclo[7.6.2.05,17.012,16]heptadecane-10,11-diol.
What is the SMILES notation for (1R,5R,7R,9S,10S,11S,12S,16S,17S)-7-ethenyl-3,3,7,9,13,13,16-heptamethyl-2,4,8-trioxatetracyclo[7.6.2.05,17.012,16]heptadecane-10,11-diol?
The canonical SMILES for (1R,5R,7R,9S,10S,11S,12S,16S,17S)-7-ethenyl-3,3,7,9,13,13,16-heptamethyl-2,4,8-trioxatetracyclo[7.6.2.05,17.012,16]heptadecane-10,11-diol is C=C[C@@]1(C)C[C@H]2OC(C)(C)O[C@@H]3CCC(C)(C)[C@@H]4[C@H](O)[C@H](O)[C@@](C)(O1)[C@H]2[C@@]34C.
What is the InChIKey of (1R,5R,7R,9S,10S,11S,12S,16S,17S)-7-ethenyl-3,3,7,9,13,13,16-heptamethyl-2,4,8-trioxatetracyclo[7.6.2.05,17.012,16]heptadecane-10,11-diol?
The InChIKey is NYQBFZJIZNTSAH-SOUPCIKXSA-N. The full InChI is InChI=1S/C23H38O5/c1-9-21(6)12-13-16-22(7)14(27-20(4,5)26-13)10-11-19(2,3)17(22)15(24)18(25)23(16,8)28-21/h9,13-18,24-25H,1,10-12H2,2-8H3/t13-,14-,15+,16-,17+,18+,21+,22-,23+/m1/s1.
What are the key properties of (1R,5R,7R,9S,10S,11S,12S,16S,17S)-7-ethenyl-3,3,7,9,13,13,16-heptamethyl-2,4,8-trioxatetracyclo[7.6.2.05,17.012,16]heptadecane-10,11-diol?
(1R,5R,7R,9S,10S,11S,12S,16S,17S)-7-ethenyl-3,3,7,9,13,13,16-heptamethyl-2,4,8-trioxatetracyclo[7.6.2.05,17.012,16]heptadecane-10,11-diol has a molecular weight of 394.55 g/mol, XLogP of 3.42, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7R,9S,10S,11S,12S,16S,17S)-7-ethenyl-3,3,7,9,13,13,16-heptamethyl-2,4,8-trioxatetracyclo[7.6.2.05,17.012,16]heptadecane-10,11-diol is sourced from PubChem (CID 24874417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).