(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

C21H26O6 — CID 102172282

IUPAC(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
SMILESCO[C@@]1([C@@H]2COC(C)(C)O2)C#CC2=CC[C@H]3OC(C)(C)O[C@@]23[C@H](O)C#CC1
InChIInChI=1S/C21H26O6/c1-18(2)24-13-17(26-18)20(23-5)11-6-7-15(22)21-14(10-12-20)8-9-16(21)25-19(3,4)27-21/h8,15-17,22H,9,11,13H2,1-5H3/t15-,16-,17+,20-,21-/m1/s1
InChIKeyMFWTUFZXCJNNRA-IJERAIBMSA-N
MW374.43 g/mol
LogP1.51
Rot. Bonds2

About (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

(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 (PubChem CID 102172282) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102172282
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name(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
SMILESCO[C@@]1([C@@H]2COC(C)(C)O2)C#CC2=CC[C@H]3OC(C)(C)O[C@@]23[C@H](O)C#CC1
InChIInChI=1S/C21H26O6/c1-18(2)24-13-17(26-18)20(23-5)11-6-7-15(22)21-14(10-12-20)8-9-16(21)25-19(3,4)27-21/h8,15-17,22H,9,11,13H2,1-5H3/t15-,16-,17+,20-,21-/m1/s1
InChIKeyMFWTUFZXCJNNRA-IJERAIBMSA-N
XLogP1.51
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@]1([C@@H]2COC(C)(C)O2)C#CC2=CC[C@H]3OC(C)(C)O[C@@]23[C@H](O)C#CC1.
What is the InChIKey of (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?
The InChIKey is MFWTUFZXCJNNRA-IJERAIBMSA-N. The full InChI is InChI=1S/C21H26O6/c1-18(2)24-13-17(26-18)20(23-5)11-6-7-15(22)21-14(10-12-20)8-9-16(21)25-19(3,4)27-21/h8,15-17,22H,9,11,13H2,1-5H3/t15-,16-,17+,20-,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 374.43 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102172282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).