(5R,9R)-2-[[(3S,5R,7R)-3-ethyl-7-methyl-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

C30H44O6 — CID 22210378

IUPAC(5R,9R)-2-[[(3S,5R,7R)-3-ethyl-7-methyl-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@@H]1COC2C1C[C@H](OCC13CC4C(CC[C@H]4C)[C@]4(C=O)CC1C=C(C(C)C)C34C(=O)O)O[C@@H]2C
InChIInChI=1S/C30H44O6/c1-6-19-13-34-26-18(5)36-25(10-21(19)26)35-15-29-12-22-17(4)7-8-23(22)28(14-31)11-20(29)9-24(16(2)3)30(28,29)27(32)33/h9,14,16-23,25-26H,6-8,10-13,15H2,1-5H3,(H,32,33)/t17-,18-,19-,20?,21?,22?,23?,25-,26?,28-,29?,30?/m1/s1
InChIKeyMCYXNPCESIKEEI-ZYANVZJMSA-N
MW500.68 g/mol
LogP5.10
Rot. Bonds7

About (5R,9R)-2-[[(3S,5R,7R)-3-ethyl-7-methyl-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

(5R,9R)-2-[[(3S,5R,7R)-3-ethyl-7-methyl-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 22210378) has the molecular formula C30H44O6 and a molecular weight of 500.68 g/mol. Its IUPAC name is (5R,9R)-2-[[(3S,5R,7R)-3-ethyl-7-methyl-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(5R,9R)-2-[[(3S,5R,7R)-3-ethyl-7-methyl-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 CID22210378
Molecular FormulaC30H44O6
Molecular Weight500.68 g/mol
Exact Mass500.31
IUPAC Name(5R,9R)-2-[[(3S,5R,7R)-3-ethyl-7-methyl-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@@H]1COC2C1C[C@H](OCC13CC4C(CC[C@H]4C)[C@]4(C=O)CC1C=C(C(C)C)C34C(=O)O)O[C@@H]2C
InChIInChI=1S/C30H44O6/c1-6-19-13-34-26-18(5)36-25(10-21(19)26)35-15-29-12-22-17(4)7-8-23(22)28(14-31)11-20(29)9-24(16(2)3)30(28,29)27(32)33/h9,14,16-23,25-26H,6-8,10-13,15H2,1-5H3,(H,32,33)/t17-,18-,19-,20?,21?,22?,23?,25-,26?,28-,29?,30?/m1/s1
InChIKeyMCYXNPCESIKEEI-ZYANVZJMSA-N
XLogP5.10
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 55.10
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 (5R,9R)-2-[[(3S,5R,7R)-3-ethyl-7-methyl-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 (5R,9R)-2-[[(3S,5R,7R)-3-ethyl-7-methyl-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 (5R,9R)-2-[[(3S,5R,7R)-3-ethyl-7-methyl-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 22210378) is (5R,9R)-2-[[(3S,5R,7R)-3-ethyl-7-methyl-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 (5R,9R)-2-[[(3S,5R,7R)-3-ethyl-7-methyl-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 (5R,9R)-2-[[(3S,5R,7R)-3-ethyl-7-methyl-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@@H]1COC2C1C[C@H](OCC13CC4C(CC[C@H]4C)[C@]4(C=O)CC1C=C(C(C)C)C34C(=O)O)O[C@@H]2C.
What is the InChIKey of (5R,9R)-2-[[(3S,5R,7R)-3-ethyl-7-methyl-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 MCYXNPCESIKEEI-ZYANVZJMSA-N. The full InChI is InChI=1S/C30H44O6/c1-6-19-13-34-26-18(5)36-25(10-21(19)26)35-15-29-12-22-17(4)7-8-23(22)28(14-31)11-20(29)9-24(16(2)3)30(28,29)27(32)33/h9,14,16-23,25-26H,6-8,10-13,15H2,1-5H3,(H,32,33)/t17-,18-,19-,20?,21?,22?,23?,25-,26?,28-,29?,30?/m1/s1.
What are the key properties of (5R,9R)-2-[[(3S,5R,7R)-3-ethyl-7-methyl-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?
(5R,9R)-2-[[(3S,5R,7R)-3-ethyl-7-methyl-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 500.68 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9R)-2-[[(3S,5R,7R)-3-ethyl-7-methyl-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 22210378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).