methyl (2R,3S,3aR,5aS,7R,8aR,8bS)-3-ethenyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carboxylate

C25H38O7 — CID 10950432

IUPACmethyl (2R,3S,3aR,5aS,7R,8aR,8bS)-3-ethenyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carboxylate
SMILESC=C[C@H]1[C@@H]2C=C[C@@H]3C[C@@H](O[C@@H]4O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]4OC)C[C@H]3[C@@H]2C[C@H]1C(=O)OC
InChIInChI=1S/C25H38O7/c1-7-16-17-9-8-14-10-15(11-18(14)19(17)12-20(16)24(26)30-6)32-25-23(29-5)22(28-4)21(27-3)13(2)31-25/h7-9,13-23,25H,1,10-12H2,2-6H3/t13-,14+,15+,16-,17-,18+,19+,20+,21-,22+,23+,25-/m0/s1
InChIKeyJDEKEGDHKTZJRU-JNLAVEDXSA-N
MW450.57 g/mol
LogP2.98
Rot. Bonds7

About methyl (2R,3S,3aR,5aS,7R,8aR,8bS)-3-ethenyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carboxylate

methyl (2R,3S,3aR,5aS,7R,8aR,8bS)-3-ethenyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carboxylate (PubChem CID 10950432) has the molecular formula C25H38O7 and a molecular weight of 450.57 g/mol. Its IUPAC name is methyl (2R,3S,3aR,5aS,7R,8aR,8bS)-3-ethenyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,3aR,5aS,7R,8aR,8bS)-3-ethenyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carboxylate
PubChem CID10950432
Molecular FormulaC25H38O7
Molecular Weight450.57 g/mol
Exact Mass450.26
IUPAC Namemethyl (2R,3S,3aR,5aS,7R,8aR,8bS)-3-ethenyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carboxylate
SMILESC=C[C@H]1[C@@H]2C=C[C@@H]3C[C@@H](O[C@@H]4O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]4OC)C[C@H]3[C@@H]2C[C@H]1C(=O)OC
InChIInChI=1S/C25H38O7/c1-7-16-17-9-8-14-10-15(11-18(14)19(17)12-20(16)24(26)30-6)32-25-23(29-5)22(28-4)21(27-3)13(2)31-25/h7-9,13-23,25H,1,10-12H2,2-6H3/t13-,14+,15+,16-,17-,18+,19+,20+,21-,22+,23+,25-/m0/s1
InChIKeyJDEKEGDHKTZJRU-JNLAVEDXSA-N
XLogP2.98
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2R,3S,3aR,5aS,7R,8aR,8bS)-3-ethenyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,3aR,5aS,7R,8aR,8bS)-3-ethenyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carboxylate?
The IUPAC name of methyl (2R,3S,3aR,5aS,7R,8aR,8bS)-3-ethenyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carboxylate (CID 10950432) is methyl (2R,3S,3aR,5aS,7R,8aR,8bS)-3-ethenyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,3aR,5aS,7R,8aR,8bS)-3-ethenyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carboxylate?
The canonical SMILES for methyl (2R,3S,3aR,5aS,7R,8aR,8bS)-3-ethenyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carboxylate is C=C[C@H]1[C@@H]2C=C[C@@H]3C[C@@H](O[C@@H]4O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]4OC)C[C@H]3[C@@H]2C[C@H]1C(=O)OC.
What is the InChIKey of methyl (2R,3S,3aR,5aS,7R,8aR,8bS)-3-ethenyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carboxylate?
The InChIKey is JDEKEGDHKTZJRU-JNLAVEDXSA-N. The full InChI is InChI=1S/C25H38O7/c1-7-16-17-9-8-14-10-15(11-18(14)19(17)12-20(16)24(26)30-6)32-25-23(29-5)22(28-4)21(27-3)13(2)31-25/h7-9,13-23,25H,1,10-12H2,2-6H3/t13-,14+,15+,16-,17-,18+,19+,20+,21-,22+,23+,25-/m0/s1.
What are the key properties of methyl (2R,3S,3aR,5aS,7R,8aR,8bS)-3-ethenyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carboxylate?
methyl (2R,3S,3aR,5aS,7R,8aR,8bS)-3-ethenyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carboxylate has a molecular weight of 450.57 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,3aR,5aS,7R,8aR,8bS)-3-ethenyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carboxylate is sourced from PubChem (CID 10950432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).