(2S,4aS,10bS)-2,5,5-trimethyl-9-phenyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene

C21H24O2 — CID 110145788

IUPAC(2S,4aS,10bS)-2,5,5-trimethyl-9-phenyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene
SMILESC[C@H]1CC[C@H]2[C@H](O1)c1cc(-c3ccccc3)ccc1OC2(C)C
InChIInChI=1S/C21H24O2/c1-14-9-11-18-20(22-14)17-13-16(15-7-5-4-6-8-15)10-12-19(17)23-21(18,2)3/h4-8,10,12-14,18,20H,9,11H2,1-3H3/t14-,18-,20+/m0/s1
InChIKeyXARMIMPJFJZYIC-ADLFWFRXSA-N
MW308.42 g/mol
LogP5.38
Rot. Bonds1

About (2S,4aS,10bS)-2,5,5-trimethyl-9-phenyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene

(2S,4aS,10bS)-2,5,5-trimethyl-9-phenyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene (PubChem CID 110145788) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is (2S,4aS,10bS)-2,5,5-trimethyl-9-phenyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene.

Molecular Properties

Compound Name(2S,4aS,10bS)-2,5,5-trimethyl-9-phenyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene
PubChem CID110145788
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Name(2S,4aS,10bS)-2,5,5-trimethyl-9-phenyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene
SMILESC[C@H]1CC[C@H]2[C@H](O1)c1cc(-c3ccccc3)ccc1OC2(C)C
InChIInChI=1S/C21H24O2/c1-14-9-11-18-20(22-14)17-13-16(15-7-5-4-6-8-15)10-12-19(17)23-21(18,2)3/h4-8,10,12-14,18,20H,9,11H2,1-3H3/t14-,18-,20+/m0/s1
InChIKeyXARMIMPJFJZYIC-ADLFWFRXSA-N
XLogP5.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,4aR,10bR)-9-fluoro-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene
CID 135043508
3-amino-2,2-dimethyl-6-phenyl-3,4-dihydrochromen-4-ol
CID 82020697
(2S,4aS,10bS)-7-fluoro-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene
CID 110145797
N-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-N-methyl-2-phenylethanamine
CID 110076240
(2R,4aS,10bS)-5,5-dimethyl-2-phenyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene
CID 110146068
(2R,4aR,10bR)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide
CID 110145454
(2R,4aS,10bS)-8-tert-butyl-5,5-dimethyl-2-phenyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene
CID 110146070
2-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-(3-methylbut-2-enoxy)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 129455349
(4aS,10bS)-2,2,5,5-tetramethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromene
CID 101012031
methyl (2R,4aS,10bS)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylate
CID 110146097
(2R,3aS,9bR)-4,4-dimethyl-2-(2-methylpropyl)-2,3,3a,9b-tetrahydrofuro[3,2-c]chromene
CID 7068804
2-[[2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]acetyl]-benzylamino]acetic acid
CID 110155453

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,10bS)-2,5,5-trimethyl-9-phenyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene?
The IUPAC name of (2S,4aS,10bS)-2,5,5-trimethyl-9-phenyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene (CID 110145788) is (2S,4aS,10bS)-2,5,5-trimethyl-9-phenyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene.
What is the SMILES notation for (2S,4aS,10bS)-2,5,5-trimethyl-9-phenyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene?
The canonical SMILES for (2S,4aS,10bS)-2,5,5-trimethyl-9-phenyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene is C[C@H]1CC[C@H]2[C@H](O1)c1cc(-c3ccccc3)ccc1OC2(C)C.
What is the InChIKey of (2S,4aS,10bS)-2,5,5-trimethyl-9-phenyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene?
The InChIKey is XARMIMPJFJZYIC-ADLFWFRXSA-N. The full InChI is InChI=1S/C21H24O2/c1-14-9-11-18-20(22-14)17-13-16(15-7-5-4-6-8-15)10-12-19(17)23-21(18,2)3/h4-8,10,12-14,18,20H,9,11H2,1-3H3/t14-,18-,20+/m0/s1.
What are the key properties of (2S,4aS,10bS)-2,5,5-trimethyl-9-phenyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene?
(2S,4aS,10bS)-2,5,5-trimethyl-9-phenyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene has a molecular weight of 308.42 g/mol, XLogP of 5.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,10bS)-2,5,5-trimethyl-9-phenyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene is sourced from PubChem (CID 110145788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).