methyl (1R,2R,6S,7S,8R,10S,11S,12R)-11-hydroxy-1,4,4,10-tetramethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate

C18H26O5 — CID 101408093

IUPACmethyl (1R,2R,6S,7S,8R,10S,11S,12R)-11-hydroxy-1,4,4,10-tetramethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@H]2[C@@H]3C=C[C@](C)([C@@H]2[C@@H]1O)[C@H]1OC(C)(C)O[C@@H]31
InChIInChI=1S/C18H26O5/c1-16(2)22-12-9-6-7-17(3,14(12)23-16)11-10(9)8-18(4,13(11)19)15(20)21-5/h6-7,9-14,19H,8H2,1-5H3/t9-,10+,11-,12-,13-,14-,17+,18-/m0/s1
InChIKeyLAAWSQSXBXGJFO-ROPBTPTPSA-N
MW322.40 g/mol
LogP1.89
Rot. Bonds1

About methyl (1R,2R,6S,7S,8R,10S,11S,12R)-11-hydroxy-1,4,4,10-tetramethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate

methyl (1R,2R,6S,7S,8R,10S,11S,12R)-11-hydroxy-1,4,4,10-tetramethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate (PubChem CID 101408093) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is methyl (1R,2R,6S,7S,8R,10S,11S,12R)-11-hydroxy-1,4,4,10-tetramethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,6S,7S,8R,10S,11S,12R)-11-hydroxy-1,4,4,10-tetramethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate
PubChem CID101408093
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Namemethyl (1R,2R,6S,7S,8R,10S,11S,12R)-11-hydroxy-1,4,4,10-tetramethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@H]2[C@@H]3C=C[C@](C)([C@@H]2[C@@H]1O)[C@H]1OC(C)(C)O[C@@H]31
InChIInChI=1S/C18H26O5/c1-16(2)22-12-9-6-7-17(3,14(12)23-16)11-10(9)8-18(4,13(11)19)15(20)21-5/h6-7,9-14,19H,8H2,1-5H3/t9-,10+,11-,12-,13-,14-,17+,18-/m0/s1
InChIKeyLAAWSQSXBXGJFO-ROPBTPTPSA-N
XLogP1.89
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,6S,7S,8R,10S,11S,12R)-11-hydroxy-1,4,4,10-tetramethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,6S,7S,8R,10S,11S,12R)-11-hydroxy-1,4,4,10-tetramethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate?
The IUPAC name of methyl (1R,2R,6S,7S,8R,10S,11S,12R)-11-hydroxy-1,4,4,10-tetramethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate (CID 101408093) is methyl (1R,2R,6S,7S,8R,10S,11S,12R)-11-hydroxy-1,4,4,10-tetramethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate.
What is the SMILES notation for methyl (1R,2R,6S,7S,8R,10S,11S,12R)-11-hydroxy-1,4,4,10-tetramethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate?
The canonical SMILES for methyl (1R,2R,6S,7S,8R,10S,11S,12R)-11-hydroxy-1,4,4,10-tetramethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate is COC(=O)[C@@]1(C)C[C@@H]2[C@@H]3C=C[C@](C)([C@@H]2[C@@H]1O)[C@H]1OC(C)(C)O[C@@H]31.
What is the InChIKey of methyl (1R,2R,6S,7S,8R,10S,11S,12R)-11-hydroxy-1,4,4,10-tetramethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate?
The InChIKey is LAAWSQSXBXGJFO-ROPBTPTPSA-N. The full InChI is InChI=1S/C18H26O5/c1-16(2)22-12-9-6-7-17(3,14(12)23-16)11-10(9)8-18(4,13(11)19)15(20)21-5/h6-7,9-14,19H,8H2,1-5H3/t9-,10+,11-,12-,13-,14-,17+,18-/m0/s1.
What are the key properties of methyl (1R,2R,6S,7S,8R,10S,11S,12R)-11-hydroxy-1,4,4,10-tetramethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate?
methyl (1R,2R,6S,7S,8R,10S,11S,12R)-11-hydroxy-1,4,4,10-tetramethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate has a molecular weight of 322.40 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,6S,7S,8R,10S,11S,12R)-11-hydroxy-1,4,4,10-tetramethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate is sourced from PubChem (CID 101408093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).