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

C27H28O3 — CID 110146068

IUPAC(2R,4aS,10bS)-5,5-dimethyl-2-phenyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene
SMILESCC1(C)Oc2ccc(OCc3ccccc3)cc2[C@H]2O[C@@H](c3ccccc3)CC[C@@H]21
InChIInChI=1S/C27H28O3/c1-27(2)23-14-16-24(20-11-7-4-8-12-20)29-26(23)22-17-21(13-15-25(22)30-27)28-18-19-9-5-3-6-10-19/h3-13,15,17,23-24,26H,14,16,18H2,1-2H3/t23-,24+,26+/m0/s1
InChIKeyBJVLKPMPONDABQ-BFLUCZKCSA-N
MW400.52 g/mol
LogP6.65
Rot. Bonds4

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

(2R,4aS,10bS)-5,5-dimethyl-2-phenyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene (PubChem CID 110146068) has the molecular formula C27H28O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is (2R,4aS,10bS)-5,5-dimethyl-2-phenyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene.

Molecular Properties

Compound Name(2R,4aS,10bS)-5,5-dimethyl-2-phenyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene
PubChem CID110146068
Molecular FormulaC27H28O3
Molecular Weight400.52 g/mol
Exact Mass400.20
IUPAC Name(2R,4aS,10bS)-5,5-dimethyl-2-phenyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene
SMILESCC1(C)Oc2ccc(OCc3ccccc3)cc2[C@H]2O[C@@H](c3ccccc3)CC[C@@H]21
InChIInChI=1S/C27H28O3/c1-27(2)23-14-16-24(20-11-7-4-8-12-20)29-26(23)22-17-21(13-15-25(22)30-27)28-18-19-9-5-3-6-10-19/h3-13,15,17,23-24,26H,14,16,18H2,1-2H3/t23-,24+,26+/m0/s1
InChIKeyBJVLKPMPONDABQ-BFLUCZKCSA-N
XLogP6.65
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,10bS)-5,5-dimethyl-2-phenyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene?
The IUPAC name of (2R,4aS,10bS)-5,5-dimethyl-2-phenyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene (CID 110146068) is (2R,4aS,10bS)-5,5-dimethyl-2-phenyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene.
What is the SMILES notation for (2R,4aS,10bS)-5,5-dimethyl-2-phenyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene?
The canonical SMILES for (2R,4aS,10bS)-5,5-dimethyl-2-phenyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene is CC1(C)Oc2ccc(OCc3ccccc3)cc2[C@H]2O[C@@H](c3ccccc3)CC[C@@H]21.
What is the InChIKey of (2R,4aS,10bS)-5,5-dimethyl-2-phenyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene?
The InChIKey is BJVLKPMPONDABQ-BFLUCZKCSA-N. The full InChI is InChI=1S/C27H28O3/c1-27(2)23-14-16-24(20-11-7-4-8-12-20)29-26(23)22-17-21(13-15-25(22)30-27)28-18-19-9-5-3-6-10-19/h3-13,15,17,23-24,26H,14,16,18H2,1-2H3/t23-,24+,26+/m0/s1.
What are the key properties of (2R,4aS,10bS)-5,5-dimethyl-2-phenyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene?
(2R,4aS,10bS)-5,5-dimethyl-2-phenyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene has a molecular weight of 400.52 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,10bS)-5,5-dimethyl-2-phenyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene is sourced from PubChem (CID 110146068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).