(S)-3-[(2S,4aS,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methyl-propan-2-ylazanium

C29H38NO2+ — CID 124784768

About (S)-3-[(2S,4aS,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methyl-propan-2-ylazanium

(S)-3-[(2S,4aS,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methyl-propan-2-ylazanium (PubChem CID 124784768) has the molecular formula C29H38NO2+ and a molecular weight of 432.63 g/mol. Its IUPAC name is (S)-3-[(2S,4aS,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methyl-propan-2-ylazanium.

Molecular Properties

• Compound Name: (S)-3-[(2S,4aS,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methyl-propan-2-ylazanium
• PubChem CID: 124784768
• Molecular Formula: C29H38NO2+
• Molecular Weight: 432.63 g/mol
• Exact Mass: 432.29
• IUPAC Name: (S)-3-[(2S,4aS,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methyl-propan-2-ylazanium
• SMILES: CC(C)[N@+](C)(CC#C[C@]1(C)CC[C@H]2[C@@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1
• InChI: InChI=1S/C29H38NO2/c1-22(2)30(6,21-23-13-8-7-9-14-23)20-12-18-29(5)19-17-25-27(32-29)24-15-10-11-16-26(24)31-28(25,3)4/h7-11,13-16,22,25,27H,17,19-21H2,1-6H3/q+1/t25-,27-,29+,30+/m0/s1
• InChIKey: XMLJZMMZIZSGTD-AZLWMVJWSA-N
• XLogP: 6.14
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.63
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (S)-3-[(2S,4aS,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methyl-propan-2-ylazanium?

The IUPAC name of (S)-3-[(2S,4aS,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methyl-propan-2-ylazanium (CID 124784768) is (S)-3-[(2S,4aS,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methyl-propan-2-ylazanium.

What is the SMILES notation for (S)-3-[(2S,4aS,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methyl-propan-2-ylazanium?

The canonical SMILES for (S)-3-[(2S,4aS,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methyl-propan-2-ylazanium is CC(C)[N@+](C)(CC#C[C@]1(C)CC[C@H]2[C@@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1.

What is the InChIKey of (S)-3-[(2S,4aS,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methyl-propan-2-ylazanium?

The InChIKey is XMLJZMMZIZSGTD-AZLWMVJWSA-N. The full InChI is InChI=1S/C29H38NO2/c1-22(2)30(6,21-23-13-8-7-9-14-23)20-12-18-29(5)19-17-25-27(32-29)24-15-10-11-16-26(24)31-28(25,3)4/h7-11,13-16,22,25,27H,17,19-21H2,1-6H3/q+1/t25-,27-,29+,30+/m0/s1.

What are the key properties of (S)-3-[(2S,4aS,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methyl-propan-2-ylazanium?

(S)-3-[(2S,4aS,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methyl-propan-2-ylazanium has a molecular weight of 432.63 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-3-[(2S,4aS,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methyl-propan-2-ylazanium is sourced from PubChem (CID 124784768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).