(6aR,10aR)-6,6,9-trimethyl-3-pentyl-1-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxy-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid

C28H40O9 — CID 172725152

About (6aR,10aR)-6,6,9-trimethyl-3-pentyl-1-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxy-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid

(6aR,10aR)-6,6,9-trimethyl-3-pentyl-1-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxy-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid (PubChem CID 172725152) has the molecular formula C28H40O9 and a molecular weight of 520.62 g/mol. Its IUPAC name is (6aR,10aR)-6,6,9-trimethyl-3-pentyl-1-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxy-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6aR,10aR)-6,6,9-trimethyl-3-pentyl-1-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxy-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid
• PubChem CID: 172725152
• Molecular Formula: C28H40O9
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.27
• IUPAC Name: (6aR,10aR)-6,6,9-trimethyl-3-pentyl-1-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxy-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid
• SMILES: CCCCCc1cc2c(c(OC3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c1C(=O)O)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
• InChI: InChI=1S/C28H40O9/c1-5-6-7-8-15-12-19-21(16-11-14(2)9-10-18(16)28(3,4)37-19)24(20(15)25(32)33)35-27-17(13-29)22(30)23(31)26(34)36-27/h11-12,16-18,22-23,26-27,29-31,34H,5-10,13H2,1-4H3,(H,32,33)/t16-,17-,18-,22-,23+,26+,27?/m1/s1
• InChIKey: HAVMNXGXWGYDNY-WDXHQSOTSA-N
• XLogP: 3.11
• TPSA: 145.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-6,6,9-trimethyl-3-pentyl-1-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxy-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid?

The IUPAC name of (6aR,10aR)-6,6,9-trimethyl-3-pentyl-1-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxy-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid (CID 172725152) is (6aR,10aR)-6,6,9-trimethyl-3-pentyl-1-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxy-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid.

What is the SMILES notation for (6aR,10aR)-6,6,9-trimethyl-3-pentyl-1-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxy-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid?

The canonical SMILES for (6aR,10aR)-6,6,9-trimethyl-3-pentyl-1-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxy-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid is CCCCCc1cc2c(c(OC3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c1C(=O)O)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2.

What is the InChIKey of (6aR,10aR)-6,6,9-trimethyl-3-pentyl-1-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxy-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid?

The InChIKey is HAVMNXGXWGYDNY-WDXHQSOTSA-N. The full InChI is InChI=1S/C28H40O9/c1-5-6-7-8-15-12-19-21(16-11-14(2)9-10-18(16)28(3,4)37-19)24(20(15)25(32)33)35-27-17(13-29)22(30)23(31)26(34)36-27/h11-12,16-18,22-23,26-27,29-31,34H,5-10,13H2,1-4H3,(H,32,33)/t16-,17-,18-,22-,23+,26+,27?/m1/s1.

What are the key properties of (6aR,10aR)-6,6,9-trimethyl-3-pentyl-1-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxy-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid?

(6aR,10aR)-6,6,9-trimethyl-3-pentyl-1-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxy-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid has a molecular weight of 520.62 g/mol, XLogP of 3.11, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,10aR)-6,6,9-trimethyl-3-pentyl-1-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxy-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid is sourced from PubChem (CID 172725152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).