methyl (3S)-3-[(1S,3'S,4R,6S,7R,8S,11R)-3',6-dihydroxy-6-methyl-2,5'-dioxospiro[3-oxatricyclo[5.3.1.04,11]undec-9-ene-8,2'-oxolane]-9-yl]-4-methylpent-4-enoate

C21H26O8 — CID 162882172

IUPACmethyl (3S)-3-[(1S,3'S,4R,6S,7R,8S,11R)-3',6-dihydroxy-6-methyl-2,5'-dioxospiro[3-oxatricyclo[5.3.1.04,11]undec-9-ene-8,2'-oxolane]-9-yl]-4-methylpent-4-enoate
SMILESC=C(C)[C@H](CC(=O)OC)C1=C[C@@H]2C(=O)O[C@@H]3C[C@](C)(O)[C@@H]([C@H]23)[C@]12OC(=O)C[C@@H]2O
InChIInChI=1S/C21H26O8/c1-9(2)10(6-15(23)27-4)12-5-11-17-13(28-19(11)25)8-20(3,26)18(17)21(12)14(22)7-16(24)29-21/h5,10-11,13-14,17-18,22,26H,1,6-8H2,2-4H3/t10-,11-,13+,14-,17+,18+,20-,21-/m0/s1
InChIKeyLGDPFSGSVUCBTJ-IEBQMVGNSA-N
MW406.43 g/mol
LogP0.66
Rot. Bonds4

About methyl (3S)-3-[(1S,3'S,4R,6S,7R,8S,11R)-3',6-dihydroxy-6-methyl-2,5'-dioxospiro[3-oxatricyclo[5.3.1.04,11]undec-9-ene-8,2'-oxolane]-9-yl]-4-methylpent-4-enoate

methyl (3S)-3-[(1S,3'S,4R,6S,7R,8S,11R)-3',6-dihydroxy-6-methyl-2,5'-dioxospiro[3-oxatricyclo[5.3.1.04,11]undec-9-ene-8,2'-oxolane]-9-yl]-4-methylpent-4-enoate (PubChem CID 162882172) has the molecular formula C21H26O8 and a molecular weight of 406.43 g/mol. Its IUPAC name is methyl (3S)-3-[(1S,3'S,4R,6S,7R,8S,11R)-3',6-dihydroxy-6-methyl-2,5'-dioxospiro[3-oxatricyclo[5.3.1.04,11]undec-9-ene-8,2'-oxolane]-9-yl]-4-methylpent-4-enoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(1S,3'S,4R,6S,7R,8S,11R)-3',6-dihydroxy-6-methyl-2,5'-dioxospiro[3-oxatricyclo[5.3.1.04,11]undec-9-ene-8,2'-oxolane]-9-yl]-4-methylpent-4-enoate
PubChem CID162882172
Molecular FormulaC21H26O8
Molecular Weight406.43 g/mol
Exact Mass406.16
IUPAC Namemethyl (3S)-3-[(1S,3'S,4R,6S,7R,8S,11R)-3',6-dihydroxy-6-methyl-2,5'-dioxospiro[3-oxatricyclo[5.3.1.04,11]undec-9-ene-8,2'-oxolane]-9-yl]-4-methylpent-4-enoate
SMILESC=C(C)[C@H](CC(=O)OC)C1=C[C@@H]2C(=O)O[C@@H]3C[C@](C)(O)[C@@H]([C@H]23)[C@]12OC(=O)C[C@@H]2O
InChIInChI=1S/C21H26O8/c1-9(2)10(6-15(23)27-4)12-5-11-17-13(28-19(11)25)8-20(3,26)18(17)21(12)14(22)7-16(24)29-21/h5,10-11,13-14,17-18,22,26H,1,6-8H2,2-4H3/t10-,11-,13+,14-,17+,18+,20-,21-/m0/s1
InChIKeyLGDPFSGSVUCBTJ-IEBQMVGNSA-N
XLogP0.66
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (3S)-3-[(1S,3'S,4R,6S,7R,8S,11R)-3',6-dihydroxy-6-methyl-2,5'-dioxospiro[3-oxatricyclo[5.3.1.04,11]undec-9-ene-8,2'-oxolane]-9-yl]-4-methylpent-4-enoate with MolForge

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CID 49850827

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(1S,3'S,4R,6S,7R,8S,11R)-3',6-dihydroxy-6-methyl-2,5'-dioxospiro[3-oxatricyclo[5.3.1.04,11]undec-9-ene-8,2'-oxolane]-9-yl]-4-methylpent-4-enoate?
The IUPAC name of methyl (3S)-3-[(1S,3'S,4R,6S,7R,8S,11R)-3',6-dihydroxy-6-methyl-2,5'-dioxospiro[3-oxatricyclo[5.3.1.04,11]undec-9-ene-8,2'-oxolane]-9-yl]-4-methylpent-4-enoate (CID 162882172) is methyl (3S)-3-[(1S,3'S,4R,6S,7R,8S,11R)-3',6-dihydroxy-6-methyl-2,5'-dioxospiro[3-oxatricyclo[5.3.1.04,11]undec-9-ene-8,2'-oxolane]-9-yl]-4-methylpent-4-enoate.
What is the SMILES notation for methyl (3S)-3-[(1S,3'S,4R,6S,7R,8S,11R)-3',6-dihydroxy-6-methyl-2,5'-dioxospiro[3-oxatricyclo[5.3.1.04,11]undec-9-ene-8,2'-oxolane]-9-yl]-4-methylpent-4-enoate?
The canonical SMILES for methyl (3S)-3-[(1S,3'S,4R,6S,7R,8S,11R)-3',6-dihydroxy-6-methyl-2,5'-dioxospiro[3-oxatricyclo[5.3.1.04,11]undec-9-ene-8,2'-oxolane]-9-yl]-4-methylpent-4-enoate is C=C(C)[C@H](CC(=O)OC)C1=C[C@@H]2C(=O)O[C@@H]3C[C@](C)(O)[C@@H]([C@H]23)[C@]12OC(=O)C[C@@H]2O.
What is the InChIKey of methyl (3S)-3-[(1S,3'S,4R,6S,7R,8S,11R)-3',6-dihydroxy-6-methyl-2,5'-dioxospiro[3-oxatricyclo[5.3.1.04,11]undec-9-ene-8,2'-oxolane]-9-yl]-4-methylpent-4-enoate?
The InChIKey is LGDPFSGSVUCBTJ-IEBQMVGNSA-N. The full InChI is InChI=1S/C21H26O8/c1-9(2)10(6-15(23)27-4)12-5-11-17-13(28-19(11)25)8-20(3,26)18(17)21(12)14(22)7-16(24)29-21/h5,10-11,13-14,17-18,22,26H,1,6-8H2,2-4H3/t10-,11-,13+,14-,17+,18+,20-,21-/m0/s1.
What are the key properties of methyl (3S)-3-[(1S,3'S,4R,6S,7R,8S,11R)-3',6-dihydroxy-6-methyl-2,5'-dioxospiro[3-oxatricyclo[5.3.1.04,11]undec-9-ene-8,2'-oxolane]-9-yl]-4-methylpent-4-enoate?
methyl (3S)-3-[(1S,3'S,4R,6S,7R,8S,11R)-3',6-dihydroxy-6-methyl-2,5'-dioxospiro[3-oxatricyclo[5.3.1.04,11]undec-9-ene-8,2'-oxolane]-9-yl]-4-methylpent-4-enoate has a molecular weight of 406.43 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(1S,3'S,4R,6S,7R,8S,11R)-3',6-dihydroxy-6-methyl-2,5'-dioxospiro[3-oxatricyclo[5.3.1.04,11]undec-9-ene-8,2'-oxolane]-9-yl]-4-methylpent-4-enoate is sourced from PubChem (CID 162882172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).