(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-amino-3-methylpentanoate;(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;chloride;hydrochloride

C51H67Cl2N2O12- — CID 162043840

About (5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-amino-3-methylpentanoate;(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;chloride;hydrochloride

(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-amino-3-methylpentanoate;(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;chloride;hydrochloride (PubChem CID 162043840) has the molecular formula C51H67Cl2N2O12- and a molecular weight of 971.00 g/mol. Its IUPAC name is (5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-amino-3-methylpentanoate;(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;chloride;hydrochloride.

Molecular Properties

• Compound Name: (5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-amino-3-methylpentanoate;(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;chloride;hydrochloride
• PubChem CID: 162043840
• Molecular Formula: C51H67Cl2N2O12-
• Molecular Weight: 971.00 g/mol
• Exact Mass: 969.41
• IUPAC Name: (5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-amino-3-methylpentanoate;(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;chloride;hydrochloride
• SMILES: CCC(C)C(N)C(=O)Oc1c(OC(C)=O)c2c(c3ccccc13)OC(C)(C)CC2.CCC(C)C(NC(=O)OC(C)(C)C)C(=O)Oc1c(OC(C)=O)c2c(c3ccccc13)OC(C)(C)CC2.Cl.[Cl-]
• InChI: InChI=1S/C28H37NO7.C23H29NO5.2ClH/c1-9-16(2)21(29-26(32)36-27(4,5)6)25(31)34-23-19-13-11-10-12-18(19)22-20(24(23)33-17(3)30)14-15-28(7,8)35-22;1-6-13(2)18(24)22(26)28-20-16-10-8-7-9-15(16)19-17(21(20)27-14(3)25)11-12-23(4,5)29-19;;/h10-13,16,21H,9,14-15H2,1-8H3,(H,29,32);7-10,13,18H,6,11-12,24H2,1-5H3;2*1H/p-1
• InChIKey: GJRWNJOVUNASDW-UHFFFAOYSA-M
• XLogP: 7.29
• TPSA: 188.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.00
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-amino-3-methylpentanoate;(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;chloride;hydrochloride?

The IUPAC name of (5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-amino-3-methylpentanoate;(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;chloride;hydrochloride (CID 162043840) is (5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-amino-3-methylpentanoate;(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;chloride;hydrochloride.

What is the SMILES notation for (5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-amino-3-methylpentanoate;(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;chloride;hydrochloride?

The canonical SMILES for (5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-amino-3-methylpentanoate;(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;chloride;hydrochloride is CCC(C)C(N)C(=O)Oc1c(OC(C)=O)c2c(c3ccccc13)OC(C)(C)CC2.CCC(C)C(NC(=O)OC(C)(C)C)C(=O)Oc1c(OC(C)=O)c2c(c3ccccc13)OC(C)(C)CC2.Cl.[Cl-].

What is the InChIKey of (5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-amino-3-methylpentanoate;(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;chloride;hydrochloride?

The InChIKey is GJRWNJOVUNASDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H37NO7.C23H29NO5.2ClH/c1-9-16(2)21(29-26(32)36-27(4,5)6)25(31)34-23-19-13-11-10-12-18(19)22-20(24(23)33-17(3)30)14-15-28(7,8)35-22;1-6-13(2)18(24)22(26)28-20-16-10-8-7-9-15(16)19-17(21(20)27-14(3)25)11-12-23(4,5)29-19;;/h10-13,16,21H,9,14-15H2,1-8H3,(H,29,32);7-10,13,18H,6,11-12,24H2,1-5H3;2*1H/p-1.

What are the key properties of (5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-amino-3-methylpentanoate;(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;chloride;hydrochloride?

(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-amino-3-methylpentanoate;(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;chloride;hydrochloride has a molecular weight of 971.00 g/mol, XLogP of 7.29, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-amino-3-methylpentanoate;(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;chloride;hydrochloride is sourced from PubChem (CID 162043840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).