9-formyl-2-[[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-propoxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

C30H46O7 — CID 56636479

IUPAC9-formyl-2-[[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-propoxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCCCO[C@H]1[C@@H](OC)C[C@H](OCC23CC4C(C)CCC4C4(C=O)CC2C=C(C(C)C)C43C(=O)O)O[C@@H]1C
InChIInChI=1S/C30H46O7/c1-7-10-35-26-19(5)37-25(12-24(26)34-6)36-16-29-14-21-18(4)8-9-22(21)28(15-31)13-20(29)11-23(17(2)3)30(28,29)27(32)33/h11,15,17-22,24-26H,7-10,12-14,16H2,1-6H3,(H,32,33)/t18?,19-,20?,21?,22?,24+,25-,26-,28?,29?,30?/m1/s1
InChIKeyIBPMIGUWNWNMBS-QNLYBZMWSA-N
MW518.69 g/mol
LogP4.87
Rot. Bonds10

About 9-formyl-2-[[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-propoxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

9-formyl-2-[[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-propoxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (PubChem CID 56636479) has the molecular formula C30H46O7 and a molecular weight of 518.69 g/mol. Its IUPAC name is 9-formyl-2-[[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-propoxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.

Molecular Properties

Compound Name9-formyl-2-[[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-propoxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
PubChem CID56636479
Molecular FormulaC30H46O7
Molecular Weight518.69 g/mol
Exact Mass518.32
IUPAC Name9-formyl-2-[[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-propoxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCCCO[C@H]1[C@@H](OC)C[C@H](OCC23CC4C(C)CCC4C4(C=O)CC2C=C(C(C)C)C43C(=O)O)O[C@@H]1C
InChIInChI=1S/C30H46O7/c1-7-10-35-26-19(5)37-25(12-24(26)34-6)36-16-29-14-21-18(4)8-9-22(21)28(15-31)13-20(29)11-23(17(2)3)30(28,29)27(32)33/h11,15,17-22,24-26H,7-10,12-14,16H2,1-6H3,(H,32,33)/t18?,19-,20?,21?,22?,24+,25-,26-,28?,29?,30?/m1/s1
InChIKeyIBPMIGUWNWNMBS-QNLYBZMWSA-N
XLogP4.87
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.69
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 9-formyl-2-[[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-propoxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The IUPAC name of 9-formyl-2-[[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-propoxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 56636479) is 9-formyl-2-[[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-propoxyoxan-2-yl]oxymethyl]-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 9-formyl-2-[[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-propoxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The canonical SMILES for 9-formyl-2-[[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-propoxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is CCCO[C@H]1[C@@H](OC)C[C@H](OCC23CC4C(C)CCC4C4(C=O)CC2C=C(C(C)C)C43C(=O)O)O[C@@H]1C.
What is the InChIKey of 9-formyl-2-[[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-propoxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The InChIKey is IBPMIGUWNWNMBS-QNLYBZMWSA-N. The full InChI is InChI=1S/C30H46O7/c1-7-10-35-26-19(5)37-25(12-24(26)34-6)36-16-29-14-21-18(4)8-9-22(21)28(15-31)13-20(29)11-23(17(2)3)30(28,29)27(32)33/h11,15,17-22,24-26H,7-10,12-14,16H2,1-6H3,(H,32,33)/t18?,19-,20?,21?,22?,24+,25-,26-,28?,29?,30?/m1/s1.
What are the key properties of 9-formyl-2-[[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-propoxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
9-formyl-2-[[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-propoxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid has a molecular weight of 518.69 g/mol, XLogP of 4.87, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-formyl-2-[[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-propoxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is sourced from PubChem (CID 56636479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).