(1R,4R,5R,8R)-2-[[(3R,3aR,5R,7R,7aS)-3,7-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

C29H42O6 — CID 10435521

IUPAC(1R,4R,5R,8R)-2-[[(3R,3aR,5R,7R,7aS)-3,7-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@H]2C[C@H]4[C@H](OC[C@@H]4C)[C@@H](C)O2)[C@]13C(=O)O
InChIInChI=1S/C29H42O6/c1-15(2)23-8-19-10-27(13-30)22-7-6-16(3)21(22)11-28(19,29(23,27)26(31)32)14-34-24-9-20-17(4)12-33-25(20)18(5)35-24/h8,13,15-22,24-25H,6-7,9-12,14H2,1-5H3,(H,31,32)/t16-,17+,18-,19?,20-,21-,22-,24-,25-,27?,28?,29+/m1/s1
InChIKeyMRWGDKAZJARYTL-ZPJQJEQASA-N
MW486.65 g/mol
LogP4.71
Rot. Bonds6

About (1R,4R,5R,8R)-2-[[(3R,3aR,5R,7R,7aS)-3,7-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

(1R,4R,5R,8R)-2-[[(3R,3aR,5R,7R,7aS)-3,7-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran-5-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 10435521) has the molecular formula C29H42O6 and a molecular weight of 486.65 g/mol. Its IUPAC name is (1R,4R,5R,8R)-2-[[(3R,3aR,5R,7R,7aS)-3,7-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran-5-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,4R,5R,8R)-2-[[(3R,3aR,5R,7R,7aS)-3,7-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
PubChem CID10435521
Molecular FormulaC29H42O6
Molecular Weight486.65 g/mol
Exact Mass486.30
IUPAC Name(1R,4R,5R,8R)-2-[[(3R,3aR,5R,7R,7aS)-3,7-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@H]2C[C@H]4[C@H](OC[C@@H]4C)[C@@H](C)O2)[C@]13C(=O)O
InChIInChI=1S/C29H42O6/c1-15(2)23-8-19-10-27(13-30)22-7-6-16(3)21(22)11-28(19,29(23,27)26(31)32)14-34-24-9-20-17(4)12-33-25(20)18(5)35-24/h8,13,15-22,24-25H,6-7,9-12,14H2,1-5H3,(H,31,32)/t16-,17+,18-,19?,20-,21-,22-,24-,25-,27?,28?,29+/m1/s1
InChIKeyMRWGDKAZJARYTL-ZPJQJEQASA-N
XLogP4.71
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 54.71
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,4R,5R,8R)-2-[[(3R,3aR,5R,7R,7aS)-3,7-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran-5-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,4R,5R,8R)-2-[[(3R,3aR,5R,7R,7aS)-3,7-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran-5-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,4R,5R,8R)-2-[[(3R,3aR,5R,7R,7aS)-3,7-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 10435521) is (1R,4R,5R,8R)-2-[[(3R,3aR,5R,7R,7aS)-3,7-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran-5-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,4R,5R,8R)-2-[[(3R,3aR,5R,7R,7aS)-3,7-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran-5-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,4R,5R,8R)-2-[[(3R,3aR,5R,7R,7aS)-3,7-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@H]2C[C@H]4[C@H](OC[C@@H]4C)[C@@H](C)O2)[C@]13C(=O)O.
What is the InChIKey of (1R,4R,5R,8R)-2-[[(3R,3aR,5R,7R,7aS)-3,7-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran-5-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 MRWGDKAZJARYTL-ZPJQJEQASA-N. The full InChI is InChI=1S/C29H42O6/c1-15(2)23-8-19-10-27(13-30)22-7-6-16(3)21(22)11-28(19,29(23,27)26(31)32)14-34-24-9-20-17(4)12-33-25(20)18(5)35-24/h8,13,15-22,24-25H,6-7,9-12,14H2,1-5H3,(H,31,32)/t16-,17+,18-,19?,20-,21-,22-,24-,25-,27?,28?,29+/m1/s1.
What are the key properties of (1R,4R,5R,8R)-2-[[(3R,3aR,5R,7R,7aS)-3,7-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
(1R,4R,5R,8R)-2-[[(3R,3aR,5R,7R,7aS)-3,7-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran-5-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 486.65 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,8R)-2-[[(3R,3aR,5R,7R,7aS)-3,7-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran-5-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 10435521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).