(4aS,12aS)-3-deuterio-8-methoxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]chromene

C19H24O2 — CID 100956649

IUPAC(4aS,12aS)-3-deuterio-8-methoxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]chromene
SMILES[2H]C1=CO[C@@]2(C)CCC3c4ccc(OC)cc4CCC3[C@@H]2C1
InChIInChI=1S/C19H24O2/c1-19-10-9-16-15-8-6-14(20-2)12-13(15)5-7-17(16)18(19)4-3-11-21-19/h3,6,8,11-12,16-18H,4-5,7,9-10H2,1-2H3/t16?,17?,18-,19-/m0/s1/i3D
InChIKeyUFHMYAYFEODGIX-VWZVWYJASA-N
MW285.41 g/mol
LogP4.44
Rot. Bonds1

About (4aS,12aS)-3-deuterio-8-methoxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]chromene

(4aS,12aS)-3-deuterio-8-methoxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]chromene (PubChem CID 100956649) has the molecular formula C19H24O2 and a molecular weight of 285.41 g/mol. Its IUPAC name is (4aS,12aS)-3-deuterio-8-methoxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]chromene.

Molecular Properties

Compound Name(4aS,12aS)-3-deuterio-8-methoxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]chromene
PubChem CID100956649
Molecular FormulaC19H24O2
Molecular Weight285.41 g/mol
Exact Mass285.18
IUPAC Name(4aS,12aS)-3-deuterio-8-methoxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]chromene
SMILES[2H]C1=CO[C@@]2(C)CCC3c4ccc(OC)cc4CCC3[C@@H]2C1
InChIInChI=1S/C19H24O2/c1-19-10-9-16-15-8-6-14(20-2)12-13(15)5-7-17(16)18(19)4-3-11-21-19/h3,6,8,11-12,16-18H,4-5,7,9-10H2,1-2H3/t16?,17?,18-,19-/m0/s1/i3D
InChIKeyUFHMYAYFEODGIX-VWZVWYJASA-N
XLogP4.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aS,12aS)-3-deuterio-8-methoxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]chromene with MolForge

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Related Compounds

(8S,9S,13R,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 14055916
(3aS,3bR,9bS,11aS)-7-methoxy-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran
CID 125481159
(8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 59630580
(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 15251354
(8R,9S,13S,14S)-3,17,17-trimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 15718548
(8R,9S,13R,14S,16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 101233329
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
(8R,9S,13S,14S,17R)-3-methoxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxetane]
CID 72793484
(1R,3aS,3bR,9bS,11aS)-1,7-dimethoxy-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran
CID 125481225
(Z)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydrazine
CID 29057021
(13S)-17-ethylidene-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 91039196

Frequently Asked Questions

What is the IUPAC name of (4aS,12aS)-3-deuterio-8-methoxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]chromene?
The IUPAC name of (4aS,12aS)-3-deuterio-8-methoxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]chromene (CID 100956649) is (4aS,12aS)-3-deuterio-8-methoxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]chromene.
What is the SMILES notation for (4aS,12aS)-3-deuterio-8-methoxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]chromene?
The canonical SMILES for (4aS,12aS)-3-deuterio-8-methoxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]chromene is [2H]C1=CO[C@@]2(C)CCC3c4ccc(OC)cc4CCC3[C@@H]2C1.
What is the InChIKey of (4aS,12aS)-3-deuterio-8-methoxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]chromene?
The InChIKey is UFHMYAYFEODGIX-VWZVWYJASA-N. The full InChI is InChI=1S/C19H24O2/c1-19-10-9-16-15-8-6-14(20-2)12-13(15)5-7-17(16)18(19)4-3-11-21-19/h3,6,8,11-12,16-18H,4-5,7,9-10H2,1-2H3/t16?,17?,18-,19-/m0/s1/i3D.
What are the key properties of (4aS,12aS)-3-deuterio-8-methoxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]chromene?
(4aS,12aS)-3-deuterio-8-methoxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]chromene has a molecular weight of 285.41 g/mol, XLogP of 4.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,12aS)-3-deuterio-8-methoxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]chromene is sourced from PubChem (CID 100956649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).