(2S,3S,4S,5S)-2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-[(E)-4-[(1S,4aR,8aS)-5,5-dimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-2-formylbut-2-enyl]oxolane-3,4-dicarbaldehyde

C39H58O4 — CID 163066663

About (2S,3S,4S,5S)-2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-[(E)-4-[(1S,4aR,8aS)-5,5-dimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-2-formylbut-2-enyl]oxolane-3,4-dicarbaldehyde

(2S,3S,4S,5S)-2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-[(E)-4-[(1S,4aR,8aS)-5,5-dimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-2-formylbut-2-enyl]oxolane-3,4-dicarbaldehyde (PubChem CID 163066663) has the molecular formula C39H58O4 and a molecular weight of 590.89 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-[(E)-4-[(1S,4aR,8aS)-5,5-dimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-2-formylbut-2-enyl]oxolane-3,4-dicarbaldehyde.

Molecular Properties

• Compound Name: (2S,3S,4S,5S)-2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-[(E)-4-[(1S,4aR,8aS)-5,5-dimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-2-formylbut-2-enyl]oxolane-3,4-dicarbaldehyde
• PubChem CID: 163066663
• Molecular Formula: C39H58O4
• Molecular Weight: 590.89 g/mol
• Exact Mass: 590.43
• IUPAC Name: (2S,3S,4S,5S)-2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-[(E)-4-[(1S,4aR,8aS)-5,5-dimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-2-formylbut-2-enyl]oxolane-3,4-dicarbaldehyde
• SMILES: C=C1CC[C@@H]2[C@H](CCCC2(C)C)[C@@H]1C/C=C(/C=O)C[C@@H]1O[C@@H](C[C@H]2C(=C)CC[C@H]3C(C)(C)CCC[C@]23C)[C@@H](C=O)[C@@H]1C=O
• InChI: InChI=1S/C39H58O4/c1-25-11-15-32-29(10-8-17-37(32,3)4)28(25)14-13-27(22-40)20-34-30(23-41)31(24-42)35(43-34)21-33-26(2)12-16-36-38(5,6)18-9-19-39(33,36)7/h13,22-24,28-36H,1-2,8-12,14-21H2,3-7H3/b27-13+/t28-,29-,30+,31+,32-,33+,34+,35+,36+,39-/m1/s1
• InChIKey: GFRJMNBJHKMTDR-DBQQHPSMSA-N
• XLogP: 8.89
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.89
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-[(E)-4-[(1S,4aR,8aS)-5,5-dimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-2-formylbut-2-enyl]oxolane-3,4-dicarbaldehyde?

The IUPAC name of (2S,3S,4S,5S)-2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-[(E)-4-[(1S,4aR,8aS)-5,5-dimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-2-formylbut-2-enyl]oxolane-3,4-dicarbaldehyde (CID 163066663) is (2S,3S,4S,5S)-2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-[(E)-4-[(1S,4aR,8aS)-5,5-dimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-2-formylbut-2-enyl]oxolane-3,4-dicarbaldehyde.

What is the SMILES notation for (2S,3S,4S,5S)-2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-[(E)-4-[(1S,4aR,8aS)-5,5-dimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-2-formylbut-2-enyl]oxolane-3,4-dicarbaldehyde?

The canonical SMILES for (2S,3S,4S,5S)-2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-[(E)-4-[(1S,4aR,8aS)-5,5-dimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-2-formylbut-2-enyl]oxolane-3,4-dicarbaldehyde is C=C1CC[C@@H]2[C@H](CCCC2(C)C)[C@@H]1C/C=C(/C=O)C[C@@H]1O[C@@H](C[C@H]2C(=C)CC[C@H]3C(C)(C)CCC[C@]23C)[C@@H](C=O)[C@@H]1C=O.

What is the InChIKey of (2S,3S,4S,5S)-2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-[(E)-4-[(1S,4aR,8aS)-5,5-dimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-2-formylbut-2-enyl]oxolane-3,4-dicarbaldehyde?

The InChIKey is GFRJMNBJHKMTDR-DBQQHPSMSA-N. The full InChI is InChI=1S/C39H58O4/c1-25-11-15-32-29(10-8-17-37(32,3)4)28(25)14-13-27(22-40)20-34-30(23-41)31(24-42)35(43-34)21-33-26(2)12-16-36-38(5,6)18-9-19-39(33,36)7/h13,22-24,28-36H,1-2,8-12,14-21H2,3-7H3/b27-13+/t28-,29-,30+,31+,32-,33+,34+,35+,36+,39-/m1/s1.

What are the key properties of (2S,3S,4S,5S)-2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-[(E)-4-[(1S,4aR,8aS)-5,5-dimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-2-formylbut-2-enyl]oxolane-3,4-dicarbaldehyde?

(2S,3S,4S,5S)-2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-[(E)-4-[(1S,4aR,8aS)-5,5-dimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-2-formylbut-2-enyl]oxolane-3,4-dicarbaldehyde has a molecular weight of 590.89 g/mol, XLogP of 8.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S)-2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-[(E)-4-[(1S,4aR,8aS)-5,5-dimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-2-formylbut-2-enyl]oxolane-3,4-dicarbaldehyde is sourced from PubChem (CID 163066663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).