(1R,2R,5E,12R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-14,14-dimethyl-13,15-dioxatricyclo[7.6.0.01,12]pentadeca-5,9-dien-3,7-diyn-2-ol

C20H22O5 — CID 134833052

IUPAC(1R,2R,5E,12R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-14,14-dimethyl-13,15-dioxatricyclo[7.6.0.01,12]pentadeca-5,9-dien-3,7-diyn-2-ol
SMILESCC1(C)OC[C@@H](/C2=C/C#C[C@@H](O)[C@@]34OC(C)(C)O[C@@H]3CC=C4C#C2)O1
InChIInChI=1S/C20H22O5/c1-18(2)22-12-15(23-18)13-6-5-7-16(21)20-14(9-8-13)10-11-17(20)24-19(3,4)25-20/h6,10,15-17,21H,11-12H2,1-4H3/b13-6+/t15-,16+,17+,20+/m0/s1
InChIKeyLGKSUXJBXIJACO-FFULUXJBSA-N
MW342.39 g/mol
LogP1.67
Rot. Bonds1

About (1R,2R,5E,12R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-14,14-dimethyl-13,15-dioxatricyclo[7.6.0.01,12]pentadeca-5,9-dien-3,7-diyn-2-ol

(1R,2R,5E,12R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-14,14-dimethyl-13,15-dioxatricyclo[7.6.0.01,12]pentadeca-5,9-dien-3,7-diyn-2-ol (PubChem CID 134833052) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is (1R,2R,5E,12R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-14,14-dimethyl-13,15-dioxatricyclo[7.6.0.01,12]pentadeca-5,9-dien-3,7-diyn-2-ol.

Molecular Properties

Compound Name(1R,2R,5E,12R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-14,14-dimethyl-13,15-dioxatricyclo[7.6.0.01,12]pentadeca-5,9-dien-3,7-diyn-2-ol
PubChem CID134833052
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name(1R,2R,5E,12R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-14,14-dimethyl-13,15-dioxatricyclo[7.6.0.01,12]pentadeca-5,9-dien-3,7-diyn-2-ol
SMILESCC1(C)OC[C@@H](/C2=C/C#C[C@@H](O)[C@@]34OC(C)(C)O[C@@H]3CC=C4C#C2)O1
InChIInChI=1S/C20H22O5/c1-18(2)22-12-15(23-18)13-6-5-7-16(21)20-14(9-8-13)10-11-17(20)24-19(3,4)25-20/h6,10,15-17,21H,11-12H2,1-4H3/b13-6+/t15-,16+,17+,20+/m0/s1
InChIKeyLGKSUXJBXIJACO-FFULUXJBSA-N
XLogP1.67
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,5E,12R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-14,14-dimethyl-13,15-dioxatricyclo[7.6.0.01,12]pentadeca-5,9-dien-3,7-diyn-2-ol with MolForge

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Related Compounds

(1R,2R,6R,12R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-14,14-dimethyl-13,15-dioxatricyclo[7.6.0.01,12]pentadec-9-en-3,7-diyn-2-ol
CID 102172282
(1R,2R,6R,12R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-14,14-dimethyl-13,15-dioxatricyclo[7.6.0.01,12]pentadec-9-en-3,7-diyne-2,6-diol
CID 102172283
(1R,2R,6R,12R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-14,14-dimethyl-6-trimethylsilyloxy-13,15-dioxatricyclo[7.6.0.01,12]pentadec-9-en-3,7-diyn-2-ol
CID 102172285
(3aS,4R,6aS)-4-(hydroxymethyl)-2,2,6-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol
CID 68391424
(3aR,6S,6aS)-4-ethyl-2,2,3a-trimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxol-6-ol
CID 158614049
(3aS,4S,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol;(3S)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol;methane
CID 159650560
(3aR,6S,6aS)-3a,4-diethyl-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxol-6-ol
CID 160829266
(3aS,4S,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol;(3S)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol;methane
CID 160839269
(4S,6R,10S,11S,12R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-12-(1-ethoxyethoxy)-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyne-10,11-diol
CID 10905221
(1R,3S,7R,12S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyne-7,12-diol
CID 11197431

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5E,12R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-14,14-dimethyl-13,15-dioxatricyclo[7.6.0.01,12]pentadeca-5,9-dien-3,7-diyn-2-ol?
The IUPAC name of (1R,2R,5E,12R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-14,14-dimethyl-13,15-dioxatricyclo[7.6.0.01,12]pentadeca-5,9-dien-3,7-diyn-2-ol (CID 134833052) is (1R,2R,5E,12R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-14,14-dimethyl-13,15-dioxatricyclo[7.6.0.01,12]pentadeca-5,9-dien-3,7-diyn-2-ol.
What is the SMILES notation for (1R,2R,5E,12R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-14,14-dimethyl-13,15-dioxatricyclo[7.6.0.01,12]pentadeca-5,9-dien-3,7-diyn-2-ol?
The canonical SMILES for (1R,2R,5E,12R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-14,14-dimethyl-13,15-dioxatricyclo[7.6.0.01,12]pentadeca-5,9-dien-3,7-diyn-2-ol is CC1(C)OC[C@@H](/C2=C/C#C[C@@H](O)[C@@]34OC(C)(C)O[C@@H]3CC=C4C#C2)O1.
What is the InChIKey of (1R,2R,5E,12R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-14,14-dimethyl-13,15-dioxatricyclo[7.6.0.01,12]pentadeca-5,9-dien-3,7-diyn-2-ol?
The InChIKey is LGKSUXJBXIJACO-FFULUXJBSA-N. The full InChI is InChI=1S/C20H22O5/c1-18(2)22-12-15(23-18)13-6-5-7-16(21)20-14(9-8-13)10-11-17(20)24-19(3,4)25-20/h6,10,15-17,21H,11-12H2,1-4H3/b13-6+/t15-,16+,17+,20+/m0/s1.
What are the key properties of (1R,2R,5E,12R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-14,14-dimethyl-13,15-dioxatricyclo[7.6.0.01,12]pentadeca-5,9-dien-3,7-diyn-2-ol?
(1R,2R,5E,12R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-14,14-dimethyl-13,15-dioxatricyclo[7.6.0.01,12]pentadeca-5,9-dien-3,7-diyn-2-ol has a molecular weight of 342.39 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5E,12R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-14,14-dimethyl-13,15-dioxatricyclo[7.6.0.01,12]pentadeca-5,9-dien-3,7-diyn-2-ol is sourced from PubChem (CID 134833052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).