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

C22H26O3 — CID 110145787

IUPAC(2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene
SMILESC[C@H]1CC[C@H]2[C@H](O1)c1cc(OCc3ccccc3)ccc1OC2(C)C
InChIInChI=1S/C22H26O3/c1-15-9-11-19-21(24-15)18-13-17(10-12-20(18)25-22(19,2)3)23-14-16-7-5-4-6-8-16/h4-8,10,12-13,15,19,21H,9,11,14H2,1-3H3/t15-,19-,21+/m0/s1
InChIKeyGDVMJCKMWLTIFI-PAXLWEDBSA-N
MW338.45 g/mol
LogP5.29
Rot. Bonds3

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

(2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene (PubChem CID 110145787) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is (2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene.

Molecular Properties

Compound Name(2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene
PubChem CID110145787
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name(2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene
SMILESC[C@H]1CC[C@H]2[C@H](O1)c1cc(OCc3ccccc3)ccc1OC2(C)C
InChIInChI=1S/C22H26O3/c1-15-9-11-19-21(24-15)18-13-17(10-12-20(18)25-22(19,2)3)23-14-16-7-5-4-6-8-16/h4-8,10,12-13,15,19,21H,9,11,14H2,1-3H3/t15-,19-,21+/m0/s1
InChIKeyGDVMJCKMWLTIFI-PAXLWEDBSA-N
XLogP5.29
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene?
The IUPAC name of (2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene (CID 110145787) is (2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-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-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene?
The canonical SMILES for (2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene is C[C@H]1CC[C@H]2[C@H](O1)c1cc(OCc3ccccc3)ccc1OC2(C)C.
What is the InChIKey of (2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene?
The InChIKey is GDVMJCKMWLTIFI-PAXLWEDBSA-N. The full InChI is InChI=1S/C22H26O3/c1-15-9-11-19-21(24-15)18-13-17(10-12-20(18)25-22(19,2)3)23-14-16-7-5-4-6-8-16/h4-8,10,12-13,15,19,21H,9,11,14H2,1-3H3/t15-,19-,21+/m0/s1.
What are the key properties of (2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene?
(2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene has a molecular weight of 338.45 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene is sourced from PubChem (CID 110145787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).