(1S,5S,9R)-1-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5,9-dihydroxy-6-(hydroxymethyl)-2-oxabicyclo[3.3.1]non-6-ene-3,8-dione

C24H34O6 — CID 71488460

About (1S,5S,9R)-1-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5,9-dihydroxy-6-(hydroxymethyl)-2-oxabicyclo[3.3.1]non-6-ene-3,8-dione

(1S,5S,9R)-1-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5,9-dihydroxy-6-(hydroxymethyl)-2-oxabicyclo[3.3.1]non-6-ene-3,8-dione (PubChem CID 71488460) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is (1S,5S,9R)-1-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5,9-dihydroxy-6-(hydroxymethyl)-2-oxabicyclo[3.3.1]non-6-ene-3,8-dione.

Molecular Properties

• Compound Name: (1S,5S,9R)-1-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5,9-dihydroxy-6-(hydroxymethyl)-2-oxabicyclo[3.3.1]non-6-ene-3,8-dione
• PubChem CID: 71488460
• Molecular Formula: C24H34O6
• Molecular Weight: 418.53 g/mol
• Exact Mass: 418.24
• IUPAC Name: (1S,5S,9R)-1-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5,9-dihydroxy-6-(hydroxymethyl)-2-oxabicyclo[3.3.1]non-6-ene-3,8-dione
• SMILES: C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@]12OC(=O)C[C@](O)(C(CO)=CC1=O)[C@H]2O
• InChI: InChI=1S/C24H34O6/c1-14-6-7-17-21(2,3)8-5-9-22(17,4)16(14)11-24-18(26)10-15(13-25)23(29,20(24)28)12-19(27)30-24/h10,16-17,20,25,28-29H,1,5-9,11-13H2,2-4H3/t16-,17-,20+,22+,23-,24+/m0/s1
• InChIKey: KEWKLOYQCZOZIL-ZXTARYAGSA-N
• XLogP: 2.45
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.53
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,5S,9R)-1-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5,9-dihydroxy-6-(hydroxymethyl)-2-oxabicyclo[3.3.1]non-6-ene-3,8-dione?

The IUPAC name of (1S,5S,9R)-1-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5,9-dihydroxy-6-(hydroxymethyl)-2-oxabicyclo[3.3.1]non-6-ene-3,8-dione (CID 71488460) is (1S,5S,9R)-1-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5,9-dihydroxy-6-(hydroxymethyl)-2-oxabicyclo[3.3.1]non-6-ene-3,8-dione.

What is the SMILES notation for (1S,5S,9R)-1-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5,9-dihydroxy-6-(hydroxymethyl)-2-oxabicyclo[3.3.1]non-6-ene-3,8-dione?

The canonical SMILES for (1S,5S,9R)-1-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5,9-dihydroxy-6-(hydroxymethyl)-2-oxabicyclo[3.3.1]non-6-ene-3,8-dione is C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@]12OC(=O)C[C@](O)(C(CO)=CC1=O)[C@H]2O.

What is the InChIKey of (1S,5S,9R)-1-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5,9-dihydroxy-6-(hydroxymethyl)-2-oxabicyclo[3.3.1]non-6-ene-3,8-dione?

The InChIKey is KEWKLOYQCZOZIL-ZXTARYAGSA-N. The full InChI is InChI=1S/C24H34O6/c1-14-6-7-17-21(2,3)8-5-9-22(17,4)16(14)11-24-18(26)10-15(13-25)23(29,20(24)28)12-19(27)30-24/h10,16-17,20,25,28-29H,1,5-9,11-13H2,2-4H3/t16-,17-,20+,22+,23-,24+/m0/s1.

What are the key properties of (1S,5S,9R)-1-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5,9-dihydroxy-6-(hydroxymethyl)-2-oxabicyclo[3.3.1]non-6-ene-3,8-dione?

(1S,5S,9R)-1-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5,9-dihydroxy-6-(hydroxymethyl)-2-oxabicyclo[3.3.1]non-6-ene-3,8-dione has a molecular weight of 418.53 g/mol, XLogP of 2.45, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,9R)-1-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5,9-dihydroxy-6-(hydroxymethyl)-2-oxabicyclo[3.3.1]non-6-ene-3,8-dione is sourced from PubChem (CID 71488460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).