(2S,4aR,4bS,6aS,8R,10aS,10bR,12aS)-8-(methoxymethoxy)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysen-2-ol

C20H34O3 — CID 53310755

IUPAC(2S,4aR,4bS,6aS,8R,10aS,10bR,12aS)-8-(methoxymethoxy)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysen-2-ol
SMILESCOCO[C@@H]1CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@H]2C[C@@H](O)CC[C@H]23)C1
InChIInChI=1S/C20H34O3/c1-22-12-23-16-5-9-18-14(11-16)3-7-19-17-8-4-15(21)10-13(17)2-6-20(18)19/h13-21H,2-12H2,1H3/t13-,14-,15-,16+,17+,18-,19-,20+/m0/s1
InChIKeyBQXUFSRUIPFFLI-MNHVPCHLSA-N
MW322.49 g/mol
LogP3.99
Rot. Bonds3

About (2S,4aR,4bS,6aS,8R,10aS,10bR,12aS)-8-(methoxymethoxy)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysen-2-ol

(2S,4aR,4bS,6aS,8R,10aS,10bR,12aS)-8-(methoxymethoxy)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysen-2-ol (PubChem CID 53310755) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (2S,4aR,4bS,6aS,8R,10aS,10bR,12aS)-8-(methoxymethoxy)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysen-2-ol.

Molecular Properties

Compound Name(2S,4aR,4bS,6aS,8R,10aS,10bR,12aS)-8-(methoxymethoxy)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysen-2-ol
PubChem CID53310755
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(2S,4aR,4bS,6aS,8R,10aS,10bR,12aS)-8-(methoxymethoxy)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysen-2-ol
SMILESCOCO[C@@H]1CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@H]2C[C@@H](O)CC[C@H]23)C1
InChIInChI=1S/C20H34O3/c1-22-12-23-16-5-9-18-14(11-16)3-7-19-17-8-4-15(21)10-13(17)2-6-20(18)19/h13-21H,2-12H2,1H3/t13-,14-,15-,16+,17+,18-,19-,20+/m0/s1
InChIKeyBQXUFSRUIPFFLI-MNHVPCHLSA-N
XLogP3.99
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,4aR,4bS,6aS,8R,10aS,10bR,12aS)-8-(methoxymethoxy)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,4bS,6aS,8R,10aS,10bR,12aS)-8-(methoxymethoxy)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysen-2-ol?
The IUPAC name of (2S,4aR,4bS,6aS,8R,10aS,10bR,12aS)-8-(methoxymethoxy)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysen-2-ol (CID 53310755) is (2S,4aR,4bS,6aS,8R,10aS,10bR,12aS)-8-(methoxymethoxy)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysen-2-ol.
What is the SMILES notation for (2S,4aR,4bS,6aS,8R,10aS,10bR,12aS)-8-(methoxymethoxy)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysen-2-ol?
The canonical SMILES for (2S,4aR,4bS,6aS,8R,10aS,10bR,12aS)-8-(methoxymethoxy)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysen-2-ol is COCO[C@@H]1CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@H]2C[C@@H](O)CC[C@H]23)C1.
What is the InChIKey of (2S,4aR,4bS,6aS,8R,10aS,10bR,12aS)-8-(methoxymethoxy)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysen-2-ol?
The InChIKey is BQXUFSRUIPFFLI-MNHVPCHLSA-N. The full InChI is InChI=1S/C20H34O3/c1-22-12-23-16-5-9-18-14(11-16)3-7-19-17-8-4-15(21)10-13(17)2-6-20(18)19/h13-21H,2-12H2,1H3/t13-,14-,15-,16+,17+,18-,19-,20+/m0/s1.
What are the key properties of (2S,4aR,4bS,6aS,8R,10aS,10bR,12aS)-8-(methoxymethoxy)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysen-2-ol?
(2S,4aR,4bS,6aS,8R,10aS,10bR,12aS)-8-(methoxymethoxy)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysen-2-ol has a molecular weight of 322.49 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,4bS,6aS,8R,10aS,10bR,12aS)-8-(methoxymethoxy)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysen-2-ol is sourced from PubChem (CID 53310755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).