(1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,3S,4S,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1,9-dicarboxylic acid

About (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,3S,4S,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1,9-dicarboxylic acid

(1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,3S,4S,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1,9-dicarboxylic acid (PubChem CID 10994793) has the molecular formula C27H40O9 and a molecular weight of 508.61 g/mol. Its IUPAC name is (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,3S,4S,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1,9-dicarboxylic acid.

Molecular Properties

Compound Name	(1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,3S,4S,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1,9-dicarboxylic acid
PubChem CID	10994793
Molecular Formula	C27H40O9
Molecular Weight	508.61 g/mol
Exact Mass	508.27
IUPAC Name	(1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,3S,4S,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1,9-dicarboxylic acid
SMILES	CO[C@H]1[C@@H](O)[C@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C(=O)O)C[C@@H]2C=C(C(C)C)[C@@]34C(=O)O)O[C@@H]1C
InChI	InChI=1S/C27H40O9/c1-12(2)18-8-15-9-26(23(30)31)17-7-6-13(3)16(17)10-25(15,27(18,26)24(32)33)11-35-22-20(29)19(28)21(34-5)14(4)36-22/h8,12-17,19-22,28-29H,6-7,9-11H2,1-5H3,(H,30,31)(H,32,33)/t13-,14-,15+,16-,17-,19+,20+,21-,22-,25+,26-,27-/m1/s1
InChIKey	VAVQCGVUDQEFIZ-FLBWCLFDSA-N
XLogP	2.29
TPSA	142.75 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.61
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,3S,4S,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1,9-dicarboxylic acid?

The IUPAC name of (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,3S,4S,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1,9-dicarboxylic acid (CID 10994793) is (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,3S,4S,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1,9-dicarboxylic acid.

What is the SMILES notation for (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,3S,4S,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1,9-dicarboxylic acid?

The canonical SMILES for (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,3S,4S,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1,9-dicarboxylic acid is CO[C@H]1[C@@H](O)[C@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C(=O)O)C[C@@H]2C=C(C(C)C)[C@@]34C(=O)O)O[C@@H]1C.

What is the InChIKey of (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,3S,4S,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1,9-dicarboxylic acid?

The InChIKey is VAVQCGVUDQEFIZ-FLBWCLFDSA-N. The full InChI is InChI=1S/C27H40O9/c1-12(2)18-8-15-9-26(23(30)31)17-7-6-13(3)16(17)10-25(15,27(18,26)24(32)33)11-35-22-20(29)19(28)21(34-5)14(4)36-22/h8,12-17,19-22,28-29H,6-7,9-11H2,1-5H3,(H,30,31)(H,32,33)/t13-,14-,15+,16-,17-,19+,20+,21-,22-,25+,26-,27-/m1/s1.

What are the key properties of (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,3S,4S,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1,9-dicarboxylic acid?

(1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,3S,4S,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1,9-dicarboxylic acid has a molecular weight of 508.61 g/mol, XLogP of 2.29, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,3S,4S,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1,9-dicarboxylic acid is sourced from PubChem (CID 10994793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).