(1S,5S,6S,9S,11R)-9-formyl-2-(methoxymethyl)-5-methyl-13-propan-2-yl-6-propoxytetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

C24H36O5 — CID 15966591

IUPAC(1S,5S,6S,9S,11R)-9-formyl-2-(methoxymethyl)-5-methyl-13-propan-2-yl-6-propoxytetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCCCO[C@H]1CC2C(CC3(COC)[C@H]4C=C(C(C)C)[C@@]3(C(=O)O)[C@]2(C=O)C4)[C@@H]1C
InChIInChI=1S/C24H36O5/c1-6-7-29-20-9-19-17(15(20)4)11-23(13-28-5)16-8-18(14(2)3)24(23,21(26)27)22(19,10-16)12-25/h8,12,14-17,19-20H,6-7,9-11,13H2,1-5H3,(H,26,27)/t15-,16-,17?,19?,20-,22-,23?,24+/m0/s1
InChIKeyUYHALBCZSAXCFP-IHCUSFOWSA-N
MW404.55 g/mol
LogP3.96
Rot. Bonds8

About (1S,5S,6S,9S,11R)-9-formyl-2-(methoxymethyl)-5-methyl-13-propan-2-yl-6-propoxytetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

(1S,5S,6S,9S,11R)-9-formyl-2-(methoxymethyl)-5-methyl-13-propan-2-yl-6-propoxytetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (PubChem CID 15966591) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is (1S,5S,6S,9S,11R)-9-formyl-2-(methoxymethyl)-5-methyl-13-propan-2-yl-6-propoxytetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,5S,6S,9S,11R)-9-formyl-2-(methoxymethyl)-5-methyl-13-propan-2-yl-6-propoxytetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
PubChem CID15966591
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name(1S,5S,6S,9S,11R)-9-formyl-2-(methoxymethyl)-5-methyl-13-propan-2-yl-6-propoxytetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCCCO[C@H]1CC2C(CC3(COC)[C@H]4C=C(C(C)C)[C@@]3(C(=O)O)[C@]2(C=O)C4)[C@@H]1C
InChIInChI=1S/C24H36O5/c1-6-7-29-20-9-19-17(15(20)4)11-23(13-28-5)16-8-18(14(2)3)24(23,21(26)27)22(19,10-16)12-25/h8,12,14-17,19-20H,6-7,9-11,13H2,1-5H3,(H,26,27)/t15-,16-,17?,19?,20-,22-,23?,24+/m0/s1
InChIKeyUYHALBCZSAXCFP-IHCUSFOWSA-N
XLogP3.96
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S,9S,11R)-9-formyl-2-(methoxymethyl)-5-methyl-13-propan-2-yl-6-propoxytetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The IUPAC name of (1S,5S,6S,9S,11R)-9-formyl-2-(methoxymethyl)-5-methyl-13-propan-2-yl-6-propoxytetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 15966591) is (1S,5S,6S,9S,11R)-9-formyl-2-(methoxymethyl)-5-methyl-13-propan-2-yl-6-propoxytetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.
What is the SMILES notation for (1S,5S,6S,9S,11R)-9-formyl-2-(methoxymethyl)-5-methyl-13-propan-2-yl-6-propoxytetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The canonical SMILES for (1S,5S,6S,9S,11R)-9-formyl-2-(methoxymethyl)-5-methyl-13-propan-2-yl-6-propoxytetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is CCCO[C@H]1CC2C(CC3(COC)[C@H]4C=C(C(C)C)[C@@]3(C(=O)O)[C@]2(C=O)C4)[C@@H]1C.
What is the InChIKey of (1S,5S,6S,9S,11R)-9-formyl-2-(methoxymethyl)-5-methyl-13-propan-2-yl-6-propoxytetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The InChIKey is UYHALBCZSAXCFP-IHCUSFOWSA-N. The full InChI is InChI=1S/C24H36O5/c1-6-7-29-20-9-19-17(15(20)4)11-23(13-28-5)16-8-18(14(2)3)24(23,21(26)27)22(19,10-16)12-25/h8,12,14-17,19-20H,6-7,9-11,13H2,1-5H3,(H,26,27)/t15-,16-,17?,19?,20-,22-,23?,24+/m0/s1.
What are the key properties of (1S,5S,6S,9S,11R)-9-formyl-2-(methoxymethyl)-5-methyl-13-propan-2-yl-6-propoxytetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
(1S,5S,6S,9S,11R)-9-formyl-2-(methoxymethyl)-5-methyl-13-propan-2-yl-6-propoxytetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid has a molecular weight of 404.55 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S,9S,11R)-9-formyl-2-(methoxymethyl)-5-methyl-13-propan-2-yl-6-propoxytetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is sourced from PubChem (CID 15966591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).