(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

C21H32O6 — CID 24874419

IUPAC(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
SMILESC=C[C@@]1(C)C[C@@H](O)[C@H]2[C@](C)(O1)[C@H]1OC(=O)O[C@H]1[C@H]1C(C)(C)CC[C@@H](O)[C@@]12C
InChIInChI=1S/C21H32O6/c1-7-19(4)10-11(22)14-20(5)12(23)8-9-18(2,3)15(20)13-16(21(14,6)27-19)26-17(24)25-13/h7,11-16,22-23H,1,8-10H2,2-6H3/t11-,12-,13+,14-,15+,16+,19+,20-,21+/m1/s1
InChIKeyPVPTWQVWHNPQJE-RMSHNTEDSA-N
MW380.48 g/mol
LogP2.81
Rot. Bonds1

About (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

(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 (PubChem CID 24874419) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24874419
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name(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
SMILESC=C[C@@]1(C)C[C@@H](O)[C@H]2[C@](C)(O1)[C@H]1OC(=O)O[C@H]1[C@H]1C(C)(C)CC[C@@H](O)[C@@]12C
InChIInChI=1S/C21H32O6/c1-7-19(4)10-11(22)14-20(5)12(23)8-9-18(2,3)15(20)13-16(21(14,6)27-19)26-17(24)25-13/h7,11-16,22-23H,1,8-10H2,2-6H3/t11-,12-,13+,14-,15+,16+,19+,20-,21+/m1/s1
InChIKeyPVPTWQVWHNPQJE-RMSHNTEDSA-N
XLogP2.81
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,5R,6S,6aS,10S,10aS,10bR)-3-ethenyl-5,6,10-trihydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one
CID 56628671
(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
(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
CID 51654525
[(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,4aS,5S,10S,10aR,10bR)-3-ethenyl-5,10-dihydroxy-3,4a,7,7,10a-pentamethyl-2,5,8,9,10,10b-hexahydrobenzo[f]chromen-1-one
CID 56610036
(1S,2R,4aS,4bS,5R,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene-1,5-diol
CID 10946660
[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] carbamate
CID 14800795
[(3R,5R,6R,10R)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate
CID 146225314
(1S,2R,4R,7S,8R,9S,13S,14S)-4-ethenyl-7,9,16,21-tetrahydroxy-2,4,8,12,12,19-hexamethyl-3,15,22-trioxa-19-azatetracyclo[12.8.0.02,7.08,13]docosan-6-one
CID 164791031
[(3R,4aR,6R,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-10-yl] 2-(dimethylamino)acetate;sulfurous acid
CID 70472009
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
CID 175793664

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@@]1(C)C[C@@H](O)[C@H]2[C@](C)(O1)[C@H]1OC(=O)O[C@H]1[C@H]1C(C)(C)CC[C@@H](O)[C@@]12C.
What is the InChIKey of (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?
The InChIKey is PVPTWQVWHNPQJE-RMSHNTEDSA-N. The full InChI is InChI=1S/C21H32O6/c1-7-19(4)10-11(22)14-20(5)12(23)8-9-18(2,3)15(20)13-16(21(14,6)27-19)26-17(24)25-13/h7,11-16,22-23H,1,8-10H2,2-6H3/t11-,12-,13+,14-,15+,16+,19+,20-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 380.48 g/mol, XLogP of 2.81, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 24874419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).