[(6aR,10aR)-1-(2,2-dimethylpropanoyloxy)-2,6,6,9-tetramethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl] octanoate

C30H44O5 — CID 175112414

IUPAC[(6aR,10aR)-1-(2,2-dimethylpropanoyloxy)-2,6,6,9-tetramethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl] octanoate
SMILESCCCCCCCC(=O)Oc1cc2c(c(OC(=O)C(C)(C)C)c1C)[C@@H]1CC(C)=CC[C@H]1C(C)(C)O2
InChIInChI=1S/C30H44O5/c1-9-10-11-12-13-14-25(31)33-23-18-24-26(27(20(23)3)34-28(32)29(4,5)6)21-17-19(2)15-16-22(21)30(7,8)35-24/h15,18,21-22H,9-14,16-17H2,1-8H3/t21-,22-/m1/s1
InChIKeyUFOMCVWZAWYYLF-FGZHOGPDSA-N
MW484.68 g/mol
LogP7.82
Rot. Bonds8

About [(6aR,10aR)-1-(2,2-dimethylpropanoyloxy)-2,6,6,9-tetramethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl] octanoate

[(6aR,10aR)-1-(2,2-dimethylpropanoyloxy)-2,6,6,9-tetramethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl] octanoate (PubChem CID 175112414) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is [(6aR,10aR)-1-(2,2-dimethylpropanoyloxy)-2,6,6,9-tetramethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl] octanoate.

Molecular Properties

Compound Name[(6aR,10aR)-1-(2,2-dimethylpropanoyloxy)-2,6,6,9-tetramethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl] octanoate
PubChem CID175112414
Molecular FormulaC30H44O5
Molecular Weight484.68 g/mol
Exact Mass484.32
IUPAC Name[(6aR,10aR)-1-(2,2-dimethylpropanoyloxy)-2,6,6,9-tetramethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl] octanoate
SMILESCCCCCCCC(=O)Oc1cc2c(c(OC(=O)C(C)(C)C)c1C)[C@@H]1CC(C)=CC[C@H]1C(C)(C)O2
InChIInChI=1S/C30H44O5/c1-9-10-11-12-13-14-25(31)33-23-18-24-26(27(20(23)3)34-28(32)29(4,5)6)21-17-19(2)15-16-22(21)30(7,8)35-24/h15,18,21-22H,9-14,16-17H2,1-8H3/t21-,22-/m1/s1
InChIKeyUFOMCVWZAWYYLF-FGZHOGPDSA-N
XLogP7.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(6aR,10aR)-1-(2,2-dimethylpropanoyloxy)-2,6,6,9-tetramethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl] octanoate with MolForge

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Related Compounds

methyl 7-[(6aR)-1-(2,2-dimethylpropanoyloxy)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctanoate
CID 153371167
[7-[1-(2,2-dimethylpropanoyloxy)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] 2,2-dimethylpropanoate
CID 153371158
(6,6,9-trimethyl-3-propyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) 4-nitrooxybutanoate
CID 90376722
1,2,6,6,9-pentamethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene
CID 168909021
[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] diethyl phosphate
CID 10720372
[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] 4-[di(propan-2-yl)amino]butanoate
CID 11714280
[(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
CID 10670215
(6aR,10aR)-2-ethyl-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 101105251
[(6aR,10aR)-9-cyano-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
CID 151625140
2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-5-bromo-2-methylpentanoic acid
CID 121283193
3-bromopropyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate
CID 118620635
(10aR)-3-tert-butyl-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 143174069

Frequently Asked Questions

What is the IUPAC name of [(6aR,10aR)-1-(2,2-dimethylpropanoyloxy)-2,6,6,9-tetramethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl] octanoate?
The IUPAC name of [(6aR,10aR)-1-(2,2-dimethylpropanoyloxy)-2,6,6,9-tetramethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl] octanoate (CID 175112414) is [(6aR,10aR)-1-(2,2-dimethylpropanoyloxy)-2,6,6,9-tetramethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl] octanoate.
What is the SMILES notation for [(6aR,10aR)-1-(2,2-dimethylpropanoyloxy)-2,6,6,9-tetramethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl] octanoate?
The canonical SMILES for [(6aR,10aR)-1-(2,2-dimethylpropanoyloxy)-2,6,6,9-tetramethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl] octanoate is CCCCCCCC(=O)Oc1cc2c(c(OC(=O)C(C)(C)C)c1C)[C@@H]1CC(C)=CC[C@H]1C(C)(C)O2.
What is the InChIKey of [(6aR,10aR)-1-(2,2-dimethylpropanoyloxy)-2,6,6,9-tetramethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl] octanoate?
The InChIKey is UFOMCVWZAWYYLF-FGZHOGPDSA-N. The full InChI is InChI=1S/C30H44O5/c1-9-10-11-12-13-14-25(31)33-23-18-24-26(27(20(23)3)34-28(32)29(4,5)6)21-17-19(2)15-16-22(21)30(7,8)35-24/h15,18,21-22H,9-14,16-17H2,1-8H3/t21-,22-/m1/s1.
What are the key properties of [(6aR,10aR)-1-(2,2-dimethylpropanoyloxy)-2,6,6,9-tetramethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl] octanoate?
[(6aR,10aR)-1-(2,2-dimethylpropanoyloxy)-2,6,6,9-tetramethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl] octanoate has a molecular weight of 484.68 g/mol, XLogP of 7.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,10aR)-1-(2,2-dimethylpropanoyloxy)-2,6,6,9-tetramethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl] octanoate is sourced from PubChem (CID 175112414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).