[(2S,5S,9S,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-2-methyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] acetate

C20H30O6 — CID 59748866

IUPAC[(2S,5S,9S,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-2-methyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] acetate
SMILESCC(=O)O[C@H]1CCC2C3C(O)C=C4C[C@@H](O)CC[C@]4(C)C3OC[C@@]21CO
InChIInChI=1S/C20H30O6/c1-11(22)26-16-4-3-14-17-15(24)8-12-7-13(23)5-6-19(12,2)18(17)25-10-20(14,16)9-21/h8,13-18,21,23-24H,3-7,9-10H2,1-2H3/t13-,14?,15?,16-,17?,18?,19-,20-/m0/s1
InChIKeyJVWSTBCVDFSLQG-HAFVFWCTSA-N
MW366.45 g/mol
LogP1.17
Rot. Bonds2

About [(2S,5S,9S,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-2-methyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] acetate

[(2S,5S,9S,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-2-methyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] acetate (PubChem CID 59748866) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is [(2S,5S,9S,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-2-methyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] acetate.

Molecular Properties

Compound Name[(2S,5S,9S,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-2-methyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] acetate
PubChem CID59748866
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name[(2S,5S,9S,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-2-methyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] acetate
SMILESCC(=O)O[C@H]1CCC2C3C(O)C=C4C[C@@H](O)CC[C@]4(C)C3OC[C@@]21CO
InChIInChI=1S/C20H30O6/c1-11(22)26-16-4-3-14-17-15(24)8-12-7-13(23)5-6-19(12,2)18(17)25-10-20(14,16)9-21/h8,13-18,21,23-24H,3-7,9-10H2,1-2H3/t13-,14?,15?,16-,17?,18?,19-,20-/m0/s1
InChIKeyJVWSTBCVDFSLQG-HAFVFWCTSA-N
XLogP1.17
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,5S,9S,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-2-methyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] acetate with MolForge

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Related Compounds

[(3S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 158333234
[(1R,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;[(1R,4S,7S,9aR,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;methane
CID 162245663
[(2S,5S,14S,15R)-9-hydroxy-2,15-dimethyl-14-propanoyloxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl] pentanoate
CID 42621199
[(1R,4S,7S,9aR,11aR)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydrophenanthro[1,2-b]thiophen-1-yl] acetate
CID 58422901
[(2S,5S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] propanoate
CID 158483968
[(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 70604765
[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22790941
(3R,7R,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 12011802
(3R,7S,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11544015
(3S,7R,10R)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 71216162
(3S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 25108320
(3R,7R,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 125462948

Frequently Asked Questions

What is the IUPAC name of [(2S,5S,9S,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-2-methyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] acetate?
The IUPAC name of [(2S,5S,9S,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-2-methyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] acetate (CID 59748866) is [(2S,5S,9S,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-2-methyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] acetate.
What is the SMILES notation for [(2S,5S,9S,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-2-methyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] acetate?
The canonical SMILES for [(2S,5S,9S,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-2-methyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] acetate is CC(=O)O[C@H]1CCC2C3C(O)C=C4C[C@@H](O)CC[C@]4(C)C3OC[C@@]21CO.
What is the InChIKey of [(2S,5S,9S,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-2-methyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] acetate?
The InChIKey is JVWSTBCVDFSLQG-HAFVFWCTSA-N. The full InChI is InChI=1S/C20H30O6/c1-11(22)26-16-4-3-14-17-15(24)8-12-7-13(23)5-6-19(12,2)18(17)25-10-20(14,16)9-21/h8,13-18,21,23-24H,3-7,9-10H2,1-2H3/t13-,14?,15?,16-,17?,18?,19-,20-/m0/s1.
What are the key properties of [(2S,5S,9S,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-2-methyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] acetate?
[(2S,5S,9S,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-2-methyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] acetate has a molecular weight of 366.45 g/mol, XLogP of 1.17, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S,9S,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-2-methyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] acetate is sourced from PubChem (CID 59748866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).