3,3,8,8,11a-pentamethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepin-9-ol

C18H30O3 — CID 56681183

IUPAC3,3,8,8,11a-pentamethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepin-9-ol
SMILESCC1(C)OCC2=CCC3C(C)(C)C(O)CCC3(C)C2CO1
InChIInChI=1S/C18H30O3/c1-16(2)14-7-6-12-10-20-17(3,4)21-11-13(12)18(14,5)9-8-15(16)19/h6,13-15,19H,7-11H2,1-5H3
InChIKeyLQOFNPZEGRZRPE-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.52
Rot. Bonds

About 3,3,8,8,11a-pentamethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepin-9-ol

3,3,8,8,11a-pentamethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepin-9-ol (PubChem CID 56681183) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 3,3,8,8,11a-pentamethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepin-9-ol.

Molecular Properties

Compound Name3,3,8,8,11a-pentamethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepin-9-ol
PubChem CID56681183
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name3,3,8,8,11a-pentamethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepin-9-ol
SMILESCC1(C)OCC2=CCC3C(C)(C)C(O)CCC3(C)C2CO1
InChIInChI=1S/C18H30O3/c1-16(2)14-7-6-12-10-20-17(3,4)21-11-13(12)18(14,5)9-8-15(16)19/h6,13-15,19H,7-11H2,1-5H3
InChIKeyLQOFNPZEGRZRPE-UHFFFAOYSA-N
XLogP3.52
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,4aS,5R,8aR)-5-(hydroxymethyl)-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
CID 135066668
7-(hydroxymethyl)-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol
CID 72976421
(2S,4aR,5R,8aS)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
CID 163092020
(3S,6S,7R,8S,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylic acid
CID 163060689
(3S,6S,7R,8R,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylic acid
CID 163060687
(3S,6R,11R,12S,15S,16R,19S,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-en-8-one
CID 163031487
(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl acetate
CID 72751362
(2S,4aR)-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
CID 5320666
(2S,4aR,5S,8aR)-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
CID 162882007
methyl (3S,6R,7R,8S,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylate
CID 91895436
4-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)oxolan-2-one
CID 73163950
(3R,4aR,6aS,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,8a,9,9,14b-octamethyl-1,2,3,4a,5,7,8,10,11,12,12a,13,14,14a-tetradecahydropicen-3-ol
CID 163021777

Frequently Asked Questions

What is the IUPAC name of 3,3,8,8,11a-pentamethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepin-9-ol?
The IUPAC name of 3,3,8,8,11a-pentamethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepin-9-ol (CID 56681183) is 3,3,8,8,11a-pentamethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepin-9-ol.
What is the SMILES notation for 3,3,8,8,11a-pentamethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepin-9-ol?
The canonical SMILES for 3,3,8,8,11a-pentamethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepin-9-ol is CC1(C)OCC2=CCC3C(C)(C)C(O)CCC3(C)C2CO1.
What is the InChIKey of 3,3,8,8,11a-pentamethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepin-9-ol?
The InChIKey is LQOFNPZEGRZRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-16(2)14-7-6-12-10-20-17(3,4)21-11-13(12)18(14,5)9-8-15(16)19/h6,13-15,19H,7-11H2,1-5H3.
What are the key properties of 3,3,8,8,11a-pentamethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepin-9-ol?
3,3,8,8,11a-pentamethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepin-9-ol has a molecular weight of 294.44 g/mol, XLogP of 3.52, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,8,8,11a-pentamethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepin-9-ol is sourced from PubChem (CID 56681183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).