4-[3-[(2S,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl]morpholine

C22H29NO3 — CID 6569352

IUPAC4-[3-[(2S,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl]morpholine
SMILESCC1(C)Oc2ccccc2[C@H]2O[C@](C)(C#CCN3CCOCC3)CC[C@@H]21
InChIInChI=1S/C22H29NO3/c1-21(2)18-9-11-22(3,10-6-12-23-13-15-24-16-14-23)26-20(18)17-7-4-5-8-19(17)25-21/h4-5,7-8,18,20H,9,11-16H2,1-3H3/t18-,20+,22+/m0/s1
InChIKeyMXGIYHZVIKLRKE-CZTZKLFOSA-N
MW355.48 g/mol
LogP3.42
Rot. Bonds1

About 4-[3-[(2S,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl]morpholine

4-[3-[(2S,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl]morpholine (PubChem CID 6569352) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 4-[3-[(2S,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl]morpholine.

Molecular Properties

Compound Name4-[3-[(2S,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl]morpholine
PubChem CID6569352
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name4-[3-[(2S,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl]morpholine
SMILESCC1(C)Oc2ccccc2[C@H]2O[C@](C)(C#CCN3CCOCC3)CC[C@@H]21
InChIInChI=1S/C22H29NO3/c1-21(2)18-9-11-22(3,10-6-12-23-13-15-24-16-14-23)26-20(18)17-7-4-5-8-19(17)25-21/h4-5,7-8,18,20H,9,11-16H2,1-3H3/t18-,20+,22+/m0/s1
InChIKeyMXGIYHZVIKLRKE-CZTZKLFOSA-N
XLogP3.42
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-[(2S,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl]morpholine with MolForge

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Related Compounds

3-[(2R,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dimethylprop-2-yn-1-amine
CID 11873379
dimethyl-[3-(2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl)prop-2-ynyl]azanium chloride
CID 44658516
1-[3-[(2S,4aR,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl]pyrrolidin-1-ium
CID 11873570
3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dibenzylprop-2-yn-1-amine
CID 25424913
3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methylazanium
CID 7077630
(S)-3-[(2S,4aS,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methyl-propan-2-ylazanium
CID 124784768
(4aS,10bS)-2,2,5,5-tetramethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromene
CID 101012031
(2S,4aR,10bR)-2-[(1S,3R)-2,2-dichloro-3-methylcyclopropyl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromene
CID 7077012
(2R,4aS,10bR)-2-[(1R,3R)-2,2-dichloro-3-methylcyclopropyl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromene
CID 163005545
(2R,4aS,10bR)-2-[(1S,3R)-2,2-dichloro-3-methylcyclopropyl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromene
CID 163005544
2,2-dimethyl-3-morpholin-4-yl-3,4-dihydrochromen-4-ol
CID 82187161
(2S,4aR,10bR)-2,5,5-trimethyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]-3,4,4a,10b-tetrahydropyrano[3,2-c]chromene
CID 7375000

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl]morpholine?
The IUPAC name of 4-[3-[(2S,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl]morpholine (CID 6569352) is 4-[3-[(2S,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl]morpholine.
What is the SMILES notation for 4-[3-[(2S,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl]morpholine?
The canonical SMILES for 4-[3-[(2S,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl]morpholine is CC1(C)Oc2ccccc2[C@H]2O[C@](C)(C#CCN3CCOCC3)CC[C@@H]21.
What is the InChIKey of 4-[3-[(2S,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl]morpholine?
The InChIKey is MXGIYHZVIKLRKE-CZTZKLFOSA-N. The full InChI is InChI=1S/C22H29NO3/c1-21(2)18-9-11-22(3,10-6-12-23-13-15-24-16-14-23)26-20(18)17-7-4-5-8-19(17)25-21/h4-5,7-8,18,20H,9,11-16H2,1-3H3/t18-,20+,22+/m0/s1.
What are the key properties of 4-[3-[(2S,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl]morpholine?
4-[3-[(2S,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl]morpholine has a molecular weight of 355.48 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2S,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl]morpholine is sourced from PubChem (CID 6569352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).