methyl (1'S,4'S,5'R)-5'-[2-(methoxymethoxy)ethyl]-4'-methyl-7'-prop-2-enoxyspiro[1,3-dioxolane-2,2'-bicyclo[3.2.1]oct-6-ene]-6'-carboxylate

C20H30O7 — CID 11199912

IUPACmethyl (1'S,4'S,5'R)-5'-[2-(methoxymethoxy)ethyl]-4'-methyl-7'-prop-2-enoxyspiro[1,3-dioxolane-2,2'-bicyclo[3.2.1]oct-6-ene]-6'-carboxylate
SMILESC=CCOC1=C(C(=O)OC)[C@@]2(CCOCOC)C[C@@H]1C1(C[C@@H]2C)OCCO1
InChIInChI=1S/C20H30O7/c1-5-7-25-17-15-12-19(6-8-24-13-22-3,16(17)18(21)23-4)14(2)11-20(15)26-9-10-27-20/h5,14-15H,1,6-13H2,2-4H3/t14-,15-,19-/m0/s1
InChIKeySAXXCVSNMOFSTN-DOXZYTNZSA-N
MW382.45 g/mol
LogP2.42
Rot. Bonds9

About methyl (1'S,4'S,5'R)-5'-[2-(methoxymethoxy)ethyl]-4'-methyl-7'-prop-2-enoxyspiro[1,3-dioxolane-2,2'-bicyclo[3.2.1]oct-6-ene]-6'-carboxylate

methyl (1'S,4'S,5'R)-5'-[2-(methoxymethoxy)ethyl]-4'-methyl-7'-prop-2-enoxyspiro[1,3-dioxolane-2,2'-bicyclo[3.2.1]oct-6-ene]-6'-carboxylate (PubChem CID 11199912) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is methyl (1'S,4'S,5'R)-5'-[2-(methoxymethoxy)ethyl]-4'-methyl-7'-prop-2-enoxyspiro[1,3-dioxolane-2,2'-bicyclo[3.2.1]oct-6-ene]-6'-carboxylate.

Molecular Properties

Compound Namemethyl (1'S,4'S,5'R)-5'-[2-(methoxymethoxy)ethyl]-4'-methyl-7'-prop-2-enoxyspiro[1,3-dioxolane-2,2'-bicyclo[3.2.1]oct-6-ene]-6'-carboxylate
PubChem CID11199912
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Namemethyl (1'S,4'S,5'R)-5'-[2-(methoxymethoxy)ethyl]-4'-methyl-7'-prop-2-enoxyspiro[1,3-dioxolane-2,2'-bicyclo[3.2.1]oct-6-ene]-6'-carboxylate
SMILESC=CCOC1=C(C(=O)OC)[C@@]2(CCOCOC)C[C@@H]1C1(C[C@@H]2C)OCCO1
InChIInChI=1S/C20H30O7/c1-5-7-25-17-15-12-19(6-8-24-13-22-3,16(17)18(21)23-4)14(2)11-20(15)26-9-10-27-20/h5,14-15H,1,6-13H2,2-4H3/t14-,15-,19-/m0/s1
InChIKeySAXXCVSNMOFSTN-DOXZYTNZSA-N
XLogP2.42
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1'S,2'S,5'S)-1'-[2-(methoxymethoxy)ethyl]-2'-methylspiro[1,3-dioxolane-2,4'-bicyclo[3.2.1]octane]-6'-one
CID 11471632
(1'S,2'R,5'S,6'S,7'S)-6'-[2-(methoxymethoxy)ethyl]-5'-methylspiro[1,3-dioxolane-2,3'-11-oxatetracyclo[5.3.2.12,6.01,7]tridecane]
CID 10914718
4-[2-(methoxymethoxy)ethyl]-6-methyl-4-prop-2-enylcyclohex-2-en-1-one
CID 11770519
methyl 5,5,8a-trimethyl-2-prop-2-enoxy-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 14380803
methyl (3aS,5R,7aS)-2-(methoxymethoxy)-7a-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-7-oxo-3a,4,5,6-tetrahydro-3H-indene-1-carboxylate
CID 102527610
methyl (2S,3S)-3-hydroxy-5-methoxy-2-[3-(methoxymethoxy)propyl]-2-methyl-3,4-dihydrochromene-7-carboxylate
CID 102053044
dimethyl (1'R,4'R)-1'-methylspiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2',3'-dicarboxylate
CID 14965914
methyl 8-hydroxy-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 54688327
methyl 2-acetyloxy-5-ethyl-5-prop-2-enylcyclopentene-1-carboxylate
CID 10658460
2-[(1R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxymethyl)-3,4-dimethyl-2-oxo-1-prop-2-enylcyclohexyl]acetaldehyde
CID 101441308
methyl (2S,3R,6R)-2-[3-(methoxymethoxy)propyl]-3-methyl-6-pent-4-enylpiperidine-1-carboxylate
CID 10426602
(4S,5R,6S,7aR)-6-hydroxy-4-(methoxymethoxymethyl)-4,5-dimethyl-7a-prop-2-enyl-1,5,6,7-tetrahydroinden-2-one
CID 71484525

Frequently Asked Questions

What is the IUPAC name of methyl (1'S,4'S,5'R)-5'-[2-(methoxymethoxy)ethyl]-4'-methyl-7'-prop-2-enoxyspiro[1,3-dioxolane-2,2'-bicyclo[3.2.1]oct-6-ene]-6'-carboxylate?
The IUPAC name of methyl (1'S,4'S,5'R)-5'-[2-(methoxymethoxy)ethyl]-4'-methyl-7'-prop-2-enoxyspiro[1,3-dioxolane-2,2'-bicyclo[3.2.1]oct-6-ene]-6'-carboxylate (CID 11199912) is methyl (1'S,4'S,5'R)-5'-[2-(methoxymethoxy)ethyl]-4'-methyl-7'-prop-2-enoxyspiro[1,3-dioxolane-2,2'-bicyclo[3.2.1]oct-6-ene]-6'-carboxylate.
What is the SMILES notation for methyl (1'S,4'S,5'R)-5'-[2-(methoxymethoxy)ethyl]-4'-methyl-7'-prop-2-enoxyspiro[1,3-dioxolane-2,2'-bicyclo[3.2.1]oct-6-ene]-6'-carboxylate?
The canonical SMILES for methyl (1'S,4'S,5'R)-5'-[2-(methoxymethoxy)ethyl]-4'-methyl-7'-prop-2-enoxyspiro[1,3-dioxolane-2,2'-bicyclo[3.2.1]oct-6-ene]-6'-carboxylate is C=CCOC1=C(C(=O)OC)[C@@]2(CCOCOC)C[C@@H]1C1(C[C@@H]2C)OCCO1.
What is the InChIKey of methyl (1'S,4'S,5'R)-5'-[2-(methoxymethoxy)ethyl]-4'-methyl-7'-prop-2-enoxyspiro[1,3-dioxolane-2,2'-bicyclo[3.2.1]oct-6-ene]-6'-carboxylate?
The InChIKey is SAXXCVSNMOFSTN-DOXZYTNZSA-N. The full InChI is InChI=1S/C20H30O7/c1-5-7-25-17-15-12-19(6-8-24-13-22-3,16(17)18(21)23-4)14(2)11-20(15)26-9-10-27-20/h5,14-15H,1,6-13H2,2-4H3/t14-,15-,19-/m0/s1.
What are the key properties of methyl (1'S,4'S,5'R)-5'-[2-(methoxymethoxy)ethyl]-4'-methyl-7'-prop-2-enoxyspiro[1,3-dioxolane-2,2'-bicyclo[3.2.1]oct-6-ene]-6'-carboxylate?
methyl (1'S,4'S,5'R)-5'-[2-(methoxymethoxy)ethyl]-4'-methyl-7'-prop-2-enoxyspiro[1,3-dioxolane-2,2'-bicyclo[3.2.1]oct-6-ene]-6'-carboxylate has a molecular weight of 382.45 g/mol, XLogP of 2.42, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'S,4'S,5'R)-5'-[2-(methoxymethoxy)ethyl]-4'-methyl-7'-prop-2-enoxyspiro[1,3-dioxolane-2,2'-bicyclo[3.2.1]oct-6-ene]-6'-carboxylate is sourced from PubChem (CID 11199912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).