(2R,4aR,9aR)-6-(2-methoxyethoxymethoxy)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol

C20H30O5 — CID 51050060

IUPAC(2R,4aR,9aR)-6-(2-methoxyethoxymethoxy)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
SMILESCOCCOCOc1ccc2c(c1)O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2
InChIInChI=1S/C20H30O5/c1-19(2)17-11-14-5-6-15(24-13-23-10-9-22-4)12-16(14)25-20(17,3)8-7-18(19)21/h5-6,12,17-18,21H,7-11,13H2,1-4H3/t17-,18-,20-/m1/s1
InChIKeySJGZLANRRFWUJJ-QWFCFKBJSA-N
MW350.46 g/mol
LogP3.18
Rot. Bonds6

About (2R,4aR,9aR)-6-(2-methoxyethoxymethoxy)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol

(2R,4aR,9aR)-6-(2-methoxyethoxymethoxy)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol (PubChem CID 51050060) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (2R,4aR,9aR)-6-(2-methoxyethoxymethoxy)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol.

Molecular Properties

Compound Name(2R,4aR,9aR)-6-(2-methoxyethoxymethoxy)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
PubChem CID51050060
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(2R,4aR,9aR)-6-(2-methoxyethoxymethoxy)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
SMILESCOCCOCOc1ccc2c(c1)O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2
InChIInChI=1S/C20H30O5/c1-19(2)17-11-14-5-6-15(24-13-23-10-9-22-4)12-16(14)25-20(17,3)8-7-18(19)21/h5-6,12,17-18,21H,7-11,13H2,1-4H3/t17-,18-,20-/m1/s1
InChIKeySJGZLANRRFWUJJ-QWFCFKBJSA-N
XLogP3.18
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,9aR)-6-(2-methoxyethoxymethoxy)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol?
The IUPAC name of (2R,4aR,9aR)-6-(2-methoxyethoxymethoxy)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol (CID 51050060) is (2R,4aR,9aR)-6-(2-methoxyethoxymethoxy)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol.
What is the SMILES notation for (2R,4aR,9aR)-6-(2-methoxyethoxymethoxy)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol?
The canonical SMILES for (2R,4aR,9aR)-6-(2-methoxyethoxymethoxy)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol is COCCOCOc1ccc2c(c1)O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2.
What is the InChIKey of (2R,4aR,9aR)-6-(2-methoxyethoxymethoxy)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol?
The InChIKey is SJGZLANRRFWUJJ-QWFCFKBJSA-N. The full InChI is InChI=1S/C20H30O5/c1-19(2)17-11-14-5-6-15(24-13-23-10-9-22-4)12-16(14)25-20(17,3)8-7-18(19)21/h5-6,12,17-18,21H,7-11,13H2,1-4H3/t17-,18-,20-/m1/s1.
What are the key properties of (2R,4aR,9aR)-6-(2-methoxyethoxymethoxy)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol?
(2R,4aR,9aR)-6-(2-methoxyethoxymethoxy)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol has a molecular weight of 350.46 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,9aR)-6-(2-methoxyethoxymethoxy)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol is sourced from PubChem (CID 51050060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).