[6,6-dimethyl-9-(2-methyloctan-2-yl)-2-oxo-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-11-yl] acetate

C26H38O5 — CID 123445646

IUPAC[6,6-dimethyl-9-(2-methyloctan-2-yl)-2-oxo-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-11-yl] acetate
SMILESCCCCCCC(C)(C)c1cc(OC(C)=O)c2c(c1)OC(C)(C)C1CCOC(=O)CC21
InChIInChI=1S/C26H38O5/c1-7-8-9-10-12-25(3,4)18-14-21(30-17(2)27)24-19-16-23(28)29-13-11-20(19)26(5,6)31-22(24)15-18/h14-15,19-20H,7-13,16H2,1-6H3
InChIKeyYQNFIMANVIKUPZ-UHFFFAOYSA-N
MW430.59 g/mol
LogP6.07
Rot. Bonds7

About [6,6-dimethyl-9-(2-methyloctan-2-yl)-2-oxo-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-11-yl] acetate

[6,6-dimethyl-9-(2-methyloctan-2-yl)-2-oxo-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-11-yl] acetate (PubChem CID 123445646) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is [6,6-dimethyl-9-(2-methyloctan-2-yl)-2-oxo-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-11-yl] acetate.

Molecular Properties

Compound Name[6,6-dimethyl-9-(2-methyloctan-2-yl)-2-oxo-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-11-yl] acetate
PubChem CID123445646
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name[6,6-dimethyl-9-(2-methyloctan-2-yl)-2-oxo-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-11-yl] acetate
SMILESCCCCCCC(C)(C)c1cc(OC(C)=O)c2c(c1)OC(C)(C)C1CCOC(=O)CC21
InChIInChI=1S/C26H38O5/c1-7-8-9-10-12-25(3,4)18-14-21(30-17(2)27)24-19-16-23(28)29-13-11-20(19)26(5,6)31-22(24)15-18/h14-15,19-20H,7-13,16H2,1-6H3
InChIKeyYQNFIMANVIKUPZ-UHFFFAOYSA-N
XLogP6.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [6,6-dimethyl-9-(2-methyloctan-2-yl)-2-oxo-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-11-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-2-one
CID 123178354
[(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)-9-cyano-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
CID 151625140
[(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-pyrimidin-4-yl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate;azane;ethane
CID 156733801
[(6aS,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 166758551
(6aR,9S,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylheptan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-ol
CID 11660778
1-fluoro-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
CID 90808602
1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
CID 85285312
(11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,3-c]chromen-3-one;(11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-2-one;[(4R)-5-hydroxy-3-(2-hydroxyethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-4-yl]methyl formate;2-[(4R)-5-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-3-yl]ethyl formate
CID 160773224
[(10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2-propylpentanoate
CID 90376718
(6aR,9R,10aR)-6,6-dimethyl-3-(2-methylnonan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol
CID 156558015
[6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 5-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-2,2-dimethylpentanoate
CID 166758534

Frequently Asked Questions

What is the IUPAC name of [6,6-dimethyl-9-(2-methyloctan-2-yl)-2-oxo-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-11-yl] acetate?
The IUPAC name of [6,6-dimethyl-9-(2-methyloctan-2-yl)-2-oxo-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-11-yl] acetate (CID 123445646) is [6,6-dimethyl-9-(2-methyloctan-2-yl)-2-oxo-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-11-yl] acetate.
What is the SMILES notation for [6,6-dimethyl-9-(2-methyloctan-2-yl)-2-oxo-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-11-yl] acetate?
The canonical SMILES for [6,6-dimethyl-9-(2-methyloctan-2-yl)-2-oxo-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-11-yl] acetate is CCCCCCC(C)(C)c1cc(OC(C)=O)c2c(c1)OC(C)(C)C1CCOC(=O)CC21.
What is the InChIKey of [6,6-dimethyl-9-(2-methyloctan-2-yl)-2-oxo-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-11-yl] acetate?
The InChIKey is YQNFIMANVIKUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O5/c1-7-8-9-10-12-25(3,4)18-14-21(30-17(2)27)24-19-16-23(28)29-13-11-20(19)26(5,6)31-22(24)15-18/h14-15,19-20H,7-13,16H2,1-6H3.
What are the key properties of [6,6-dimethyl-9-(2-methyloctan-2-yl)-2-oxo-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-11-yl] acetate?
[6,6-dimethyl-9-(2-methyloctan-2-yl)-2-oxo-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-11-yl] acetate has a molecular weight of 430.59 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6,6-dimethyl-9-(2-methyloctan-2-yl)-2-oxo-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-11-yl] acetate is sourced from PubChem (CID 123445646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).