methyl (2R,3R,6S,9S,10S,11S,12R,14R,15R)-6,14-bis(methoxymethoxy)-12-methyl-7-methylidene-16-oxohexacyclo[10.3.1.16,9.02,11.02,15.03,9]heptadecane-10-carboxylate

C25H34O7 — CID 10950369

IUPACmethyl (2R,3R,6S,9S,10S,11S,12R,14R,15R)-6,14-bis(methoxymethoxy)-12-methyl-7-methylidene-16-oxohexacyclo[10.3.1.16,9.02,11.02,15.03,9]heptadecane-10-carboxylate
SMILESC=C1C[C@]23C[C@@]1(OCOC)CC[C@H]2[C@]12C4C(=O)[C@](C)(C[C@@H](OCOC)[C@H]41)[C@H]2[C@@H]3C(=O)OC
InChIInChI=1S/C25H34O7/c1-13-8-23-10-24(13,32-12-29-4)7-6-15(23)25-16-14(31-11-28-3)9-22(2,20(26)17(16)25)19(25)18(23)21(27)30-5/h14-19H,1,6-12H2,2-5H3/t14-,15-,16-,17?,18-,19-,22-,23+,24+,25-/m1/s1
InChIKeyFLXWBBYZDMZUON-GXYSGINBSA-N
MW446.54 g/mol
LogP2.73
Rot. Bonds7

About methyl (2R,3R,6S,9S,10S,11S,12R,14R,15R)-6,14-bis(methoxymethoxy)-12-methyl-7-methylidene-16-oxohexacyclo[10.3.1.16,9.02,11.02,15.03,9]heptadecane-10-carboxylate

methyl (2R,3R,6S,9S,10S,11S,12R,14R,15R)-6,14-bis(methoxymethoxy)-12-methyl-7-methylidene-16-oxohexacyclo[10.3.1.16,9.02,11.02,15.03,9]heptadecane-10-carboxylate (PubChem CID 10950369) has the molecular formula C25H34O7 and a molecular weight of 446.54 g/mol. Its IUPAC name is methyl (2R,3R,6S,9S,10S,11S,12R,14R,15R)-6,14-bis(methoxymethoxy)-12-methyl-7-methylidene-16-oxohexacyclo[10.3.1.16,9.02,11.02,15.03,9]heptadecane-10-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,6S,9S,10S,11S,12R,14R,15R)-6,14-bis(methoxymethoxy)-12-methyl-7-methylidene-16-oxohexacyclo[10.3.1.16,9.02,11.02,15.03,9]heptadecane-10-carboxylate
PubChem CID10950369
Molecular FormulaC25H34O7
Molecular Weight446.54 g/mol
Exact Mass446.23
IUPAC Namemethyl (2R,3R,6S,9S,10S,11S,12R,14R,15R)-6,14-bis(methoxymethoxy)-12-methyl-7-methylidene-16-oxohexacyclo[10.3.1.16,9.02,11.02,15.03,9]heptadecane-10-carboxylate
SMILESC=C1C[C@]23C[C@@]1(OCOC)CC[C@H]2[C@]12C4C(=O)[C@](C)(C[C@@H](OCOC)[C@H]41)[C@H]2[C@@H]3C(=O)OC
InChIInChI=1S/C25H34O7/c1-13-8-23-10-24(13,32-12-29-4)7-6-15(23)25-16-14(31-11-28-3)9-22(2,20(26)17(16)25)19(25)18(23)21(27)30-5/h14-19H,1,6-12H2,2-5H3/t14-,15-,16-,17?,18-,19-,22-,23+,24+,25-/m1/s1
InChIKeyFLXWBBYZDMZUON-GXYSGINBSA-N
XLogP2.73
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2R,3R,6S,9S,10S,11S,12R,14R,15R)-6,14-bis(methoxymethoxy)-12-methyl-7-methylidene-16-oxohexacyclo[10.3.1.16,9.02,11.02,15.03,9]heptadecane-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,6S,9S,10S,11S,12R,14R,15R)-6,14-bis(methoxymethoxy)-12-methyl-7-methylidene-16-oxohexacyclo[10.3.1.16,9.02,11.02,15.03,9]heptadecane-10-carboxylate?
The IUPAC name of methyl (2R,3R,6S,9S,10S,11S,12R,14R,15R)-6,14-bis(methoxymethoxy)-12-methyl-7-methylidene-16-oxohexacyclo[10.3.1.16,9.02,11.02,15.03,9]heptadecane-10-carboxylate (CID 10950369) is methyl (2R,3R,6S,9S,10S,11S,12R,14R,15R)-6,14-bis(methoxymethoxy)-12-methyl-7-methylidene-16-oxohexacyclo[10.3.1.16,9.02,11.02,15.03,9]heptadecane-10-carboxylate.
What is the SMILES notation for methyl (2R,3R,6S,9S,10S,11S,12R,14R,15R)-6,14-bis(methoxymethoxy)-12-methyl-7-methylidene-16-oxohexacyclo[10.3.1.16,9.02,11.02,15.03,9]heptadecane-10-carboxylate?
The canonical SMILES for methyl (2R,3R,6S,9S,10S,11S,12R,14R,15R)-6,14-bis(methoxymethoxy)-12-methyl-7-methylidene-16-oxohexacyclo[10.3.1.16,9.02,11.02,15.03,9]heptadecane-10-carboxylate is C=C1C[C@]23C[C@@]1(OCOC)CC[C@H]2[C@]12C4C(=O)[C@](C)(C[C@@H](OCOC)[C@H]41)[C@H]2[C@@H]3C(=O)OC.
What is the InChIKey of methyl (2R,3R,6S,9S,10S,11S,12R,14R,15R)-6,14-bis(methoxymethoxy)-12-methyl-7-methylidene-16-oxohexacyclo[10.3.1.16,9.02,11.02,15.03,9]heptadecane-10-carboxylate?
The InChIKey is FLXWBBYZDMZUON-GXYSGINBSA-N. The full InChI is InChI=1S/C25H34O7/c1-13-8-23-10-24(13,32-12-29-4)7-6-15(23)25-16-14(31-11-28-3)9-22(2,20(26)17(16)25)19(25)18(23)21(27)30-5/h14-19H,1,6-12H2,2-5H3/t14-,15-,16-,17?,18-,19-,22-,23+,24+,25-/m1/s1.
What are the key properties of methyl (2R,3R,6S,9S,10S,11S,12R,14R,15R)-6,14-bis(methoxymethoxy)-12-methyl-7-methylidene-16-oxohexacyclo[10.3.1.16,9.02,11.02,15.03,9]heptadecane-10-carboxylate?
methyl (2R,3R,6S,9S,10S,11S,12R,14R,15R)-6,14-bis(methoxymethoxy)-12-methyl-7-methylidene-16-oxohexacyclo[10.3.1.16,9.02,11.02,15.03,9]heptadecane-10-carboxylate has a molecular weight of 446.54 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,6S,9S,10S,11S,12R,14R,15R)-6,14-bis(methoxymethoxy)-12-methyl-7-methylidene-16-oxohexacyclo[10.3.1.16,9.02,11.02,15.03,9]heptadecane-10-carboxylate is sourced from PubChem (CID 10950369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).