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

C18H26O4 — CID 101408095

IUPACmethyl (1R,2R,6S,7S,8S,10S,12R)-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]2C1)[C@H]1OC(C)(C)O[C@@H]31
InChIInChI=1S/C18H26O4/c1-16(2)21-13-10-6-7-18(4,14(13)22-16)12-9-17(3,8-11(10)12)15(19)20-5/h6-7,10-14H,8-9H2,1-5H3/t10-,11+,12+,13-,14-,17-,18+/m0/s1
InChIKeyKUAMJSWGZPISOM-VBWPHSEPSA-N
MW306.40 g/mol
LogP2.92
Rot. Bonds1

About methyl (1R,2R,6S,7S,8S,10S,12R)-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,8S,10S,12R)-1,4,4,10-tetramethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate (PubChem CID 101408095) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is methyl (1R,2R,6S,7S,8S,10S,12R)-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,8S,10S,12R)-1,4,4,10-tetramethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate
PubChem CID101408095
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namemethyl (1R,2R,6S,7S,8S,10S,12R)-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]2C1)[C@H]1OC(C)(C)O[C@@H]31
InChIInChI=1S/C18H26O4/c1-16(2)21-13-10-6-7-18(4,14(13)22-16)12-9-17(3,8-11(10)12)15(19)20-5/h6-7,10-14H,8-9H2,1-5H3/t10-,11+,12+,13-,14-,17-,18+/m0/s1
InChIKeyKUAMJSWGZPISOM-VBWPHSEPSA-N
XLogP2.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,6S,7S,8S,10S,12R)-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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Related Compounds

Ecdysone 2,3-acetonide
CID 6443947
(2S,6R)-9-(2-methoxyethoxymethoxy)-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one
CID 134839640
methyl (4R)-4-[(1R,2R,5S,9R,10R,14R,17R,18R)-12-fluoro-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icos-12-en-17-yl]pentanoate
CID 176154884
methyl (5R)-5-[(1R,2R,5S,9R,10R,14R,17R,18R)-12-fluoro-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icos-12-en-17-yl]hexanoate
CID 176154908
(1R,2R,6S,7R,9R)-4,4-dimethyl-3,5-dioxatetracyclo[5.5.2.01,9.02,6]tetradec-13-en-10-one
CID 45113835
(1S,2R,6S,7S,9S)-4,4-dimethyl-3,5-dioxatetracyclo[5.5.2.01,9.02,6]tetradec-13-en-10-one
CID 45113836
(1R,2R,6S,7S,9R)-4,4,8,8-tetramethyl-3,5-dioxatetracyclo[5.5.2.01,9.02,6]tetradec-13-en-10-one
CID 45113839
4,4,7-Trimethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-9-one
CID 73159315
4,4,7,10,10-Pentamethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-9-one
CID 85365907
methyl (1R,2R,6S,7S,8R,10S,12R)-1,4,4,10-tetramethyl-11-oxo-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate
CID 101408092
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
(1R,2R,6S,7S,12R)-4,4,7,8,8,12-hexamethyl-3,5-dioxatetracyclo[5.5.2.01,9.02,6]tetradec-13-en-10-one
CID 101572738

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,6S,7S,8S,10S,12R)-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,8S,10S,12R)-1,4,4,10-tetramethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate (CID 101408095) is methyl (1R,2R,6S,7S,8S,10S,12R)-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,8S,10S,12R)-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,8S,10S,12R)-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]2C1)[C@H]1OC(C)(C)O[C@@H]31.
What is the InChIKey of methyl (1R,2R,6S,7S,8S,10S,12R)-1,4,4,10-tetramethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate?
The InChIKey is KUAMJSWGZPISOM-VBWPHSEPSA-N. The full InChI is InChI=1S/C18H26O4/c1-16(2)21-13-10-6-7-18(4,14(13)22-16)12-9-17(3,8-11(10)12)15(19)20-5/h6-7,10-14H,8-9H2,1-5H3/t10-,11+,12+,13-,14-,17-,18+/m0/s1.
What are the key properties of methyl (1R,2R,6S,7S,8S,10S,12R)-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,8S,10S,12R)-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 306.40 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,6S,7S,8S,10S,12R)-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 101408095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).