2-(2,6,8,12-tetrahydroxy-7,11-dimethyl-14-oxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl)propyl acetate

C21H30O8 — CID 162789552

IUPAC2-(2,6,8,12-tetrahydroxy-7,11-dimethyl-14-oxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl)propyl acetate
SMILESCC(=O)OCC(C)C1=CC2(O)C(O)(C1)C1(C)CC(=O)OC23C(O)C(C)CCC13O
InChIInChI=1S/C21H30O8/c1-11-5-6-18(25)17(4)9-15(23)29-21(18,16(11)24)20(27)8-14(7-19(17,20)26)12(2)10-28-13(3)22/h8,11-12,16,24-27H,5-7,9-10H2,1-4H3
InChIKeyZXLMNZQAJGKQBN-UHFFFAOYSA-N
MW410.46 g/mol
LogP0.21
Rot. Bonds3

About 2-(2,6,8,12-tetrahydroxy-7,11-dimethyl-14-oxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl)propyl acetate

2-(2,6,8,12-tetrahydroxy-7,11-dimethyl-14-oxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl)propyl acetate (PubChem CID 162789552) has the molecular formula C21H30O8 and a molecular weight of 410.46 g/mol. Its IUPAC name is 2-(2,6,8,12-tetrahydroxy-7,11-dimethyl-14-oxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl)propyl acetate.

Molecular Properties

Compound Name2-(2,6,8,12-tetrahydroxy-7,11-dimethyl-14-oxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl)propyl acetate
PubChem CID162789552
Molecular FormulaC21H30O8
Molecular Weight410.46 g/mol
Exact Mass410.19
IUPAC Name2-(2,6,8,12-tetrahydroxy-7,11-dimethyl-14-oxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl)propyl acetate
SMILESCC(=O)OCC(C)C1=CC2(O)C(O)(C1)C1(C)CC(=O)OC23C(O)C(C)CCC13O
InChIInChI=1S/C21H30O8/c1-11-5-6-18(25)17(4)9-15(23)29-21(18,16(11)24)20(27)8-14(7-19(17,20)26)12(2)10-28-13(3)22/h8,11-12,16,24-27H,5-7,9-10H2,1-4H3
InChIKeyZXLMNZQAJGKQBN-UHFFFAOYSA-N
XLogP0.21
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(2,6,8,12-tetrahydroxy-7,11-dimethyl-14-oxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl)propyl acetate with MolForge

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Related Compounds

(1R,2S,3S,5R,6R,7S,8S,9S,12S,13R)-2,6,7,9,13-pentahydroxy-3,8,12-trimethyl-5-propan-2-yl-4,14-dioxapentacyclo[6.5.3.01,9.02,7.03,5]hexadecan-15-one
CID 10949344
[(1R,2R,5R,6S,7S,8S,11S,12R)-12-(3-aminopropanoyloxy)-2,6,8-trihydroxy-3,7,11-trimethyl-14-oxo-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-5-yl] 1H-pyrrole-2-carboxylate
CID 10347420
(1R,2S,5S,6S,7R,8S,11S,12R)-2,5,8,12-tetrahydroxy-7-(hydroxymethyl)-3,11-dimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one
CID 162829703
2-[(1S,2E,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-dien-3-yl]propyl acetate
CID 162970612
(1R,2R,6R,7R,8S,11R)-2,6,8-trihydroxy-3,7,11-trimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-12,14-dione
CID 162915612
[(3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-11-[(2S)-1-hydroxypropan-2-yl]-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
CID 137324933
[(1R,6S,7S,9S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
CID 134694876
[(1R,2R,3S,6S,7S,9S,10R,11R,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
CID 6610313
[(1R,2R,3S,6R,7S,9S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
CID 162906451
(1R,2S,5S,6R,7R,9S,10S)-2,6,9-trihydroxy-11-[(2R)-1-hydroxypropan-2-yl]-1,5,10-trimethyl-8-oxatetracyclo[7.4.1.17,10.02,7]pentadec-11-ene-13,15-dione
CID 153274526
[(3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] pyridine-3-carboxylate
CID 137324724
(1,2-dihydroxy-5-oxocyclopentyl)methyl acetate
CID 130146422

Frequently Asked Questions

What is the IUPAC name of 2-(2,6,8,12-tetrahydroxy-7,11-dimethyl-14-oxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl)propyl acetate?
The IUPAC name of 2-(2,6,8,12-tetrahydroxy-7,11-dimethyl-14-oxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl)propyl acetate (CID 162789552) is 2-(2,6,8,12-tetrahydroxy-7,11-dimethyl-14-oxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl)propyl acetate.
What is the SMILES notation for 2-(2,6,8,12-tetrahydroxy-7,11-dimethyl-14-oxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl)propyl acetate?
The canonical SMILES for 2-(2,6,8,12-tetrahydroxy-7,11-dimethyl-14-oxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl)propyl acetate is CC(=O)OCC(C)C1=CC2(O)C(O)(C1)C1(C)CC(=O)OC23C(O)C(C)CCC13O.
What is the InChIKey of 2-(2,6,8,12-tetrahydroxy-7,11-dimethyl-14-oxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl)propyl acetate?
The InChIKey is ZXLMNZQAJGKQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O8/c1-11-5-6-18(25)17(4)9-15(23)29-21(18,16(11)24)20(27)8-14(7-19(17,20)26)12(2)10-28-13(3)22/h8,11-12,16,24-27H,5-7,9-10H2,1-4H3.
What are the key properties of 2-(2,6,8,12-tetrahydroxy-7,11-dimethyl-14-oxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl)propyl acetate?
2-(2,6,8,12-tetrahydroxy-7,11-dimethyl-14-oxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl)propyl acetate has a molecular weight of 410.46 g/mol, XLogP of 0.21, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6,8,12-tetrahydroxy-7,11-dimethyl-14-oxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl)propyl acetate is sourced from PubChem (CID 162789552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).