(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

C17H18O5 — CID 11197431

IUPAC(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
SMILESCC1(C)OC[C@H]([C@@]2(O)CC#C[C@@H]3O[C@@]34C[C@H](O)C=C4C#[13C]2)O1
InChIInChI=1S/C17H18O5/c1-15(2)20-10-14(21-15)16(19)6-3-4-13-17(22-13)9-12(18)8-11(17)5-7-16/h8,12-14,18-19H,6,9-10H2,1-2H3/t12-,13+,14-,16-,17-/m1/s1/i7+1
InChIKeyVSJSVIOEHVVDNQ-AIQFWZDLSA-N
MW303.32 g/mol
LogP0.11
Rot. Bonds1

About (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

(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 (PubChem CID 11197431) has the molecular formula C17H18O5 and a molecular weight of 303.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11197431
Molecular FormulaC17H18O5
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name(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
SMILESCC1(C)OC[C@H]([C@@]2(O)CC#C[C@@H]3O[C@@]34C[C@H](O)C=C4C#[13C]2)O1
InChIInChI=1S/C17H18O5/c1-15(2)20-10-14(21-15)16(19)6-3-4-13-17(22-13)9-12(18)8-11(17)5-7-16/h8,12-14,18-19H,6,9-10H2,1-2H3/t12-,13+,14-,16-,17-/m1/s1/i7+1
InChIKeyVSJSVIOEHVVDNQ-AIQFWZDLSA-N
XLogP0.11
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 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,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
(4R,6S,10R,12S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-triethylsilyloxy-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyn-12-ol
CID 11384507
(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
(4S,6R,10S,11S,12R)-11-[tert-butyl(dimethyl)silyl]oxy-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-diyn-10-ol
CID 10940099
(4S,6R,9R,10R,11S,12R)-10,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-12-(methoxymethoxy)-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyn-9-ol
CID 11192767

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)OC[C@H]([C@@]2(O)CC#C[C@@H]3O[C@@]34C[C@H](O)C=C4C#[13C]2)O1.
What is the InChIKey of (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?
The InChIKey is VSJSVIOEHVVDNQ-AIQFWZDLSA-N. The full InChI is InChI=1S/C17H18O5/c1-15(2)20-10-14(21-15)16(19)6-3-4-13-17(22-13)9-12(18)8-11(17)5-7-16/h8,12-14,18-19H,6,9-10H2,1-2H3/t12-,13+,14-,16-,17-/m1/s1/i7+1.
What are the key properties of (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?
(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 has a molecular weight of 303.32 g/mol, XLogP of 0.11, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11197431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).