(2S,4aR,10bR)-2-[(1S,3R)-2,2-dichloro-3-methylcyclopropyl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromene

C19H24Cl2O2 — CID 7077012

IUPAC(2S,4aR,10bR)-2-[(1S,3R)-2,2-dichloro-3-methylcyclopropyl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromene
SMILESC[C@@H]1[C@@H]([C@]2(C)CC[C@@H]3[C@@H](O2)c2ccccc2OC3(C)C)C1(Cl)Cl
InChIInChI=1S/C19H24Cl2O2/c1-11-16(19(11,20)21)18(4)10-9-13-15(23-18)12-7-5-6-8-14(12)22-17(13,2)3/h5-8,11,13,15-16H,9-10H2,1-4H3/t11-,13-,15+,16+,18+/m1/s1
InChIKeyDYGSLTDGTPXLQY-LHVBLOTFSA-N
MW355.31 g/mol
LogP5.52
Rot. Bonds1

About (2S,4aR,10bR)-2-[(1S,3R)-2,2-dichloro-3-methylcyclopropyl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromene

(2S,4aR,10bR)-2-[(1S,3R)-2,2-dichloro-3-methylcyclopropyl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromene (PubChem CID 7077012) has the molecular formula C19H24Cl2O2 and a molecular weight of 355.31 g/mol. Its IUPAC name is (2S,4aR,10bR)-2-[(1S,3R)-2,2-dichloro-3-methylcyclopropyl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromene.

Molecular Properties

Compound Name(2S,4aR,10bR)-2-[(1S,3R)-2,2-dichloro-3-methylcyclopropyl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromene
PubChem CID7077012
Molecular FormulaC19H24Cl2O2
Molecular Weight355.31 g/mol
Exact Mass354.12
IUPAC Name(2S,4aR,10bR)-2-[(1S,3R)-2,2-dichloro-3-methylcyclopropyl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromene
SMILESC[C@@H]1[C@@H]([C@]2(C)CC[C@@H]3[C@@H](O2)c2ccccc2OC3(C)C)C1(Cl)Cl
InChIInChI=1S/C19H24Cl2O2/c1-11-16(19(11,20)21)18(4)10-9-13-15(23-18)12-7-5-6-8-14(12)22-17(13,2)3/h5-8,11,13,15-16H,9-10H2,1-4H3/t11-,13-,15+,16+,18+/m1/s1
InChIKeyDYGSLTDGTPXLQY-LHVBLOTFSA-N
XLogP5.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.31
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,4aR,10bR)-2-[(1S,3R)-2,2-dichloro-3-methylcyclopropyl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromene with MolForge

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Related Compounds

(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
(4aS,10bS)-2,2,5,5-tetramethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromene
CID 101012031
(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
9,16,16-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-triene
CID 2828570
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
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
(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

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,10bR)-2-[(1S,3R)-2,2-dichloro-3-methylcyclopropyl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromene?
The IUPAC name of (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) is (2S,4aR,10bR)-2-[(1S,3R)-2,2-dichloro-3-methylcyclopropyl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromene.
What is the SMILES notation for (2S,4aR,10bR)-2-[(1S,3R)-2,2-dichloro-3-methylcyclopropyl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromene?
The canonical SMILES for (2S,4aR,10bR)-2-[(1S,3R)-2,2-dichloro-3-methylcyclopropyl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromene is C[C@@H]1[C@@H]([C@]2(C)CC[C@@H]3[C@@H](O2)c2ccccc2OC3(C)C)C1(Cl)Cl.
What is the InChIKey of (2S,4aR,10bR)-2-[(1S,3R)-2,2-dichloro-3-methylcyclopropyl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromene?
The InChIKey is DYGSLTDGTPXLQY-LHVBLOTFSA-N. The full InChI is InChI=1S/C19H24Cl2O2/c1-11-16(19(11,20)21)18(4)10-9-13-15(23-18)12-7-5-6-8-14(12)22-17(13,2)3/h5-8,11,13,15-16H,9-10H2,1-4H3/t11-,13-,15+,16+,18+/m1/s1.
What are the key properties of (2S,4aR,10bR)-2-[(1S,3R)-2,2-dichloro-3-methylcyclopropyl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromene?
(2S,4aR,10bR)-2-[(1S,3R)-2,2-dichloro-3-methylcyclopropyl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromene has a molecular weight of 355.31 g/mol, XLogP of 5.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,10bR)-2-[(1S,3R)-2,2-dichloro-3-methylcyclopropyl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromene is sourced from PubChem (CID 7077012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).