(7aS,11aS,11bS)-8,8,11a-trimethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepine

C16H26O2 — CID 11994624

IUPAC(7aS,11aS,11bS)-8,8,11a-trimethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepine
SMILESCC1(C)CCC[C@]2(C)[C@@H]3COCOCC3=CC[C@@H]12
InChIInChI=1S/C16H26O2/c1-15(2)7-4-8-16(3)13-10-18-11-17-9-12(13)5-6-14(15)16/h5,13-14H,4,6-11H2,1-3H3/t13-,14+,16-/m1/s1
InChIKeySCQKMNJMTAKAHK-IJEWVQPXSA-N
MW250.38 g/mol
LogP3.77
Rot. Bonds

About (7aS,11aS,11bS)-8,8,11a-trimethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepine

(7aS,11aS,11bS)-8,8,11a-trimethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepine (PubChem CID 11994624) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (7aS,11aS,11bS)-8,8,11a-trimethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepine.

Molecular Properties

Compound Name(7aS,11aS,11bS)-8,8,11a-trimethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepine
PubChem CID11994624
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(7aS,11aS,11bS)-8,8,11a-trimethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepine
SMILESCC1(C)CCC[C@]2(C)[C@@H]3COCOCC3=CC[C@@H]12
InChIInChI=1S/C16H26O2/c1-15(2)7-4-8-16(3)13-10-18-11-17-9-12(13)5-6-14(15)16/h5,13-14H,4,6-11H2,1-3H3/t13-,14+,16-/m1/s1
InChIKeySCQKMNJMTAKAHK-IJEWVQPXSA-N
XLogP3.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (7aS,11aS,11bS)-8,8,11a-trimethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepine with MolForge

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Related Compounds

(7aS,11aS,11bR)-8,8,11a-trimethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepine
CID 11994623
(2S,4aS,4bR,8aR)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene
CID 102043795
(1R,4aS,8aS)-1-(1,3-dioxolan-2-yl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde
CID 122367676
[(1S,4aR,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
CID 7478989
[(1S,5aR,7aS,11aS,11bR,13aS,13bR)-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate
CID 11994181
(1S,8aS)-1-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
CID 50908573
(1S,5S,10S,11R,13S,16S)-6,6,10,16-tetramethyltetracyclo[11.2.1.02,11.05,10]hexadec-2-ene
CID 15109191
5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-ol
CID 15923775
(4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene
CID 7057250
(4aS,8R,8aS)-8-[(3S)-3-methoxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene
CID 134785769
8,8,11a,13a-tetramethyl-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[1,2-g][2]benzofuran-1-one
CID 163111214
(4bS)-4b,8,8-trimethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene
CID 144894862

Frequently Asked Questions

What is the IUPAC name of (7aS,11aS,11bS)-8,8,11a-trimethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepine?
The IUPAC name of (7aS,11aS,11bS)-8,8,11a-trimethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepine (CID 11994624) is (7aS,11aS,11bS)-8,8,11a-trimethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepine.
What is the SMILES notation for (7aS,11aS,11bS)-8,8,11a-trimethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepine?
The canonical SMILES for (7aS,11aS,11bS)-8,8,11a-trimethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepine is CC1(C)CCC[C@]2(C)[C@@H]3COCOCC3=CC[C@@H]12.
What is the InChIKey of (7aS,11aS,11bS)-8,8,11a-trimethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepine?
The InChIKey is SCQKMNJMTAKAHK-IJEWVQPXSA-N. The full InChI is InChI=1S/C16H26O2/c1-15(2)7-4-8-16(3)13-10-18-11-17-9-12(13)5-6-14(15)16/h5,13-14H,4,6-11H2,1-3H3/t13-,14+,16-/m1/s1.
What are the key properties of (7aS,11aS,11bS)-8,8,11a-trimethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepine?
(7aS,11aS,11bS)-8,8,11a-trimethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepine has a molecular weight of 250.38 g/mol, XLogP of 3.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS,11aS,11bS)-8,8,11a-trimethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepine is sourced from PubChem (CID 11994624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).