butyl 2-[(6aR,10aR)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoate

C24H34O5 — CID 73330476

IUPACbutyl 2-[(6aR,10aR)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoate
SMILESCCCCOC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIInChI=1S/C24H34O5/c1-6-7-10-28-22(27)23(2,3)16-12-19(26)21-17-11-15(14-25)8-9-18(17)24(4,5)29-20(21)13-16/h8,12-13,17-18,25-26H,6-7,9-11,14H2,1-5H3/t17-,18-/m1/s1
InChIKeyAUMCYBWLZBTQLN-QZTJIDSGSA-N
MW402.53 g/mol
LogP4.60
Rot. Bonds6

About butyl 2-[(6aR,10aR)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoate

butyl 2-[(6aR,10aR)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoate (PubChem CID 73330476) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is butyl 2-[(6aR,10aR)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Namebutyl 2-[(6aR,10aR)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoate
PubChem CID73330476
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Namebutyl 2-[(6aR,10aR)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoate
SMILESCCCCOC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIInChI=1S/C24H34O5/c1-6-7-10-28-22(27)23(2,3)16-12-19(26)21-17-11-15(14-25)8-9-18(17)24(4,5)29-20(21)13-16/h8,12-13,17-18,25-26H,6-7,9-11,14H2,1-5H3/t17-,18-/m1/s1
InChIKeyAUMCYBWLZBTQLN-QZTJIDSGSA-N
XLogP4.60
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[(6aR,10aR)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoate?
The IUPAC name of butyl 2-[(6aR,10aR)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoate (CID 73330476) is butyl 2-[(6aR,10aR)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoate.
What is the SMILES notation for butyl 2-[(6aR,10aR)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoate?
The canonical SMILES for butyl 2-[(6aR,10aR)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoate is CCCCOC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21.
What is the InChIKey of butyl 2-[(6aR,10aR)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoate?
The InChIKey is AUMCYBWLZBTQLN-QZTJIDSGSA-N. The full InChI is InChI=1S/C24H34O5/c1-6-7-10-28-22(27)23(2,3)16-12-19(26)21-17-11-15(14-25)8-9-18(17)24(4,5)29-20(21)13-16/h8,12-13,17-18,25-26H,6-7,9-11,14H2,1-5H3/t17-,18-/m1/s1.
What are the key properties of butyl 2-[(6aR,10aR)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoate?
butyl 2-[(6aR,10aR)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoate has a molecular weight of 402.53 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(6aR,10aR)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoate is sourced from PubChem (CID 73330476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).