(1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,5R)-4-(2-chloroprop-2-enyl)-5-propan-2-ylmorpholin-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

C30H44ClNO5 — CID 101336432

IUPAC(1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,5R)-4-(2-chloroprop-2-enyl)-5-propan-2-ylmorpholin-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESC=C(Cl)CN1C[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@@H]2C=C(C(C)C)[C@@]34C(=O)O)OC[C@H]1C(C)C
InChIInChI=1S/C30H44ClNO5/c1-17(2)24-9-21-10-28(15-33)23-8-7-19(5)22(23)11-29(21,30(24,28)27(34)35)16-37-26-13-32(12-20(6)31)25(14-36-26)18(3)4/h9,15,17-19,21-23,25-26H,6-8,10-14,16H2,1-5H3,(H,34,35)/t19-,21+,22-,23-,25+,26+,28+,29+,30+/m1/s1
InChIKeySRQWSTWTFNWKEP-NQDWAKIHSA-N
MW534.14 g/mol
LogP5.36
Rot. Bonds9

About (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,5R)-4-(2-chloroprop-2-enyl)-5-propan-2-ylmorpholin-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

(1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,5R)-4-(2-chloroprop-2-enyl)-5-propan-2-ylmorpholin-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (PubChem CID 101336432) has the molecular formula C30H44ClNO5 and a molecular weight of 534.14 g/mol. Its IUPAC name is (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,5R)-4-(2-chloroprop-2-enyl)-5-propan-2-ylmorpholin-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,5R)-4-(2-chloroprop-2-enyl)-5-propan-2-ylmorpholin-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
PubChem CID101336432
Molecular FormulaC30H44ClNO5
Molecular Weight534.14 g/mol
Exact Mass533.29
IUPAC Name(1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,5R)-4-(2-chloroprop-2-enyl)-5-propan-2-ylmorpholin-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESC=C(Cl)CN1C[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@@H]2C=C(C(C)C)[C@@]34C(=O)O)OC[C@H]1C(C)C
InChIInChI=1S/C30H44ClNO5/c1-17(2)24-9-21-10-28(15-33)23-8-7-19(5)22(23)11-29(21,30(24,28)27(34)35)16-37-26-13-32(12-20(6)31)25(14-36-26)18(3)4/h9,15,17-19,21-23,25-26H,6-8,10-14,16H2,1-5H3,(H,34,35)/t19-,21+,22-,23-,25+,26+,28+,29+,30+/m1/s1
InChIKeySRQWSTWTFNWKEP-NQDWAKIHSA-N
XLogP5.36
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.14
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,5R)-4-(2-chloroprop-2-enyl)-5-propan-2-ylmorpholin-2-yl]oxymethyl]-9-formyl-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 (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,5R)-4-(2-chloroprop-2-enyl)-5-propan-2-ylmorpholin-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The IUPAC name of (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,5R)-4-(2-chloroprop-2-enyl)-5-propan-2-ylmorpholin-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 101336432) is (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,5R)-4-(2-chloroprop-2-enyl)-5-propan-2-ylmorpholin-2-yl]oxymethyl]-9-formyl-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 (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,5R)-4-(2-chloroprop-2-enyl)-5-propan-2-ylmorpholin-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The canonical SMILES for (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,5R)-4-(2-chloroprop-2-enyl)-5-propan-2-ylmorpholin-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is C=C(Cl)CN1C[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@@H]2C=C(C(C)C)[C@@]34C(=O)O)OC[C@H]1C(C)C.
What is the InChIKey of (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,5R)-4-(2-chloroprop-2-enyl)-5-propan-2-ylmorpholin-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The InChIKey is SRQWSTWTFNWKEP-NQDWAKIHSA-N. The full InChI is InChI=1S/C30H44ClNO5/c1-17(2)24-9-21-10-28(15-33)23-8-7-19(5)22(23)11-29(21,30(24,28)27(34)35)16-37-26-13-32(12-20(6)31)25(14-36-26)18(3)4/h9,15,17-19,21-23,25-26H,6-8,10-14,16H2,1-5H3,(H,34,35)/t19-,21+,22-,23-,25+,26+,28+,29+,30+/m1/s1.
What are the key properties of (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,5R)-4-(2-chloroprop-2-enyl)-5-propan-2-ylmorpholin-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
(1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,5R)-4-(2-chloroprop-2-enyl)-5-propan-2-ylmorpholin-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid has a molecular weight of 534.14 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,5R)-4-(2-chloroprop-2-enyl)-5-propan-2-ylmorpholin-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is sourced from PubChem (CID 101336432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).