8,8-dimethoxy-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydro-1H-phenanthrene

C16H28O2 — CID 176883882

IUPAC8,8-dimethoxy-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydro-1H-phenanthrene
SMILESCOC1(OC)CCCC2C3CCCCC3CCC21
InChIInChI=1S/C16H28O2/c1-17-16(18-2)11-5-8-14-13-7-4-3-6-12(13)9-10-15(14)16/h12-15H,3-11H2,1-2H3
InChIKeyCDBGOKHPUWKPAU-UHFFFAOYSA-N
MW252.40 g/mol
LogP3.99
Rot. Bonds2

About 8,8-dimethoxy-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydro-1H-phenanthrene

8,8-dimethoxy-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydro-1H-phenanthrene (PubChem CID 176883882) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 8,8-dimethoxy-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydro-1H-phenanthrene.

Molecular Properties

Compound Name8,8-dimethoxy-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydro-1H-phenanthrene
PubChem CID176883882
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name8,8-dimethoxy-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydro-1H-phenanthrene
SMILESCOC1(OC)CCCC2C3CCCCC3CCC21
InChIInChI=1S/C16H28O2/c1-17-16(18-2)11-5-8-14-13-7-4-3-6-12(13)9-10-15(14)16/h12-15H,3-11H2,1-2H3
InChIKeyCDBGOKHPUWKPAU-UHFFFAOYSA-N
XLogP3.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;methane
CID 159429380
acetylene;(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 173234052
1,1-dimethyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthren-2-ol
CID 118905117
5-cyclohexyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
CID 59124996
(2-cyclopropylcyclobutyl)cyclopentane
CID 54374966
2'-methylspiro[cyclopropane-1,4'-tricyclo[6.4.0.03,5]dodecane]
CID 163444946
bis(1,1-dimethyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthren-2-yl) sulfate
CID 118905009
(8S,9R,13S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 145133460
5b,8,11a-trimethyl-2,3,3a,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene
CID 144917568
(5S,8R,9R,10S,13S,14S,17S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 154949677
(5R,8R,9R,10S,13R,14S,17R)-17-ethenyl-13-ethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 173330052
(8R,9R,10S,13R,14S)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-13-carboxylic acid
CID 150834881

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethoxy-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydro-1H-phenanthrene?
The IUPAC name of 8,8-dimethoxy-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydro-1H-phenanthrene (CID 176883882) is 8,8-dimethoxy-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydro-1H-phenanthrene.
What is the SMILES notation for 8,8-dimethoxy-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydro-1H-phenanthrene?
The canonical SMILES for 8,8-dimethoxy-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydro-1H-phenanthrene is COC1(OC)CCCC2C3CCCCC3CCC21.
What is the InChIKey of 8,8-dimethoxy-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydro-1H-phenanthrene?
The InChIKey is CDBGOKHPUWKPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-17-16(18-2)11-5-8-14-13-7-4-3-6-12(13)9-10-15(14)16/h12-15H,3-11H2,1-2H3.
What are the key properties of 8,8-dimethoxy-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydro-1H-phenanthrene?
8,8-dimethoxy-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydro-1H-phenanthrene has a molecular weight of 252.40 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethoxy-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydro-1H-phenanthrene is sourced from PubChem (CID 176883882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).