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

C22H32O5 — CID 15966735

IUPAC(1S,5S,6S,9S,11R)-9-formyl-6-methoxy-2-(methoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCOCC12CC3C(C[C@H](OC)[C@H]3C)[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]23C(=O)O
InChIInChI=1S/C22H32O5/c1-12(2)16-6-14-8-20(10-23)17-7-18(27-5)13(3)15(17)9-21(14,11-26-4)22(16,20)19(24)25/h6,10,12-15,17-18H,7-9,11H2,1-5H3,(H,24,25)/t13-,14-,15?,17?,18-,20-,21?,22+/m0/s1
InChIKeyCUZVJVOQKUSDAP-AQXGESIASA-N
MW376.49 g/mol
LogP3.18
Rot. Bonds6

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

(1S,5S,6S,9S,11R)-9-formyl-6-methoxy-2-(methoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (PubChem CID 15966735) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is (1S,5S,6S,9S,11R)-9-formyl-6-methoxy-2-(methoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,5S,6S,9S,11R)-9-formyl-6-methoxy-2-(methoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
PubChem CID15966735
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name(1S,5S,6S,9S,11R)-9-formyl-6-methoxy-2-(methoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCOCC12CC3C(C[C@H](OC)[C@H]3C)[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]23C(=O)O
InChIInChI=1S/C22H32O5/c1-12(2)16-6-14-8-20(10-23)17-7-18(27-5)13(3)15(17)9-21(14,11-26-4)22(16,20)19(24)25/h6,10,12-15,17-18H,7-9,11H2,1-5H3,(H,24,25)/t13-,14-,15?,17?,18-,20-,21?,22+/m0/s1
InChIKeyCUZVJVOQKUSDAP-AQXGESIASA-N
XLogP3.18
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.18
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'}

Analyze (1S,5S,6S,9S,11R)-9-formyl-6-methoxy-2-(methoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S,9S,11R)-9-formyl-6-methoxy-2-(methoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The IUPAC name of (1S,5S,6S,9S,11R)-9-formyl-6-methoxy-2-(methoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 15966735) is (1S,5S,6S,9S,11R)-9-formyl-6-methoxy-2-(methoxymethyl)-5-methyl-13-propan-2-yltetracyclo[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-6-methoxy-2-(methoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The canonical SMILES for (1S,5S,6S,9S,11R)-9-formyl-6-methoxy-2-(methoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is COCC12CC3C(C[C@H](OC)[C@H]3C)[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]23C(=O)O.
What is the InChIKey of (1S,5S,6S,9S,11R)-9-formyl-6-methoxy-2-(methoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The InChIKey is CUZVJVOQKUSDAP-AQXGESIASA-N. The full InChI is InChI=1S/C22H32O5/c1-12(2)16-6-14-8-20(10-23)17-7-18(27-5)13(3)15(17)9-21(14,11-26-4)22(16,20)19(24)25/h6,10,12-15,17-18H,7-9,11H2,1-5H3,(H,24,25)/t13-,14-,15?,17?,18-,20-,21?,22+/m0/s1.
What are the key properties of (1S,5S,6S,9S,11R)-9-formyl-6-methoxy-2-(methoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
(1S,5S,6S,9S,11R)-9-formyl-6-methoxy-2-(methoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid has a molecular weight of 376.49 g/mol, XLogP of 3.18, 6 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-6-methoxy-2-(methoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is sourced from PubChem (CID 15966735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).