(2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-butan-2-yl]-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one

C21H36O6 — CID 102093873

IUPAC(2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-butan-2-yl]-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one
SMILESCC[C@@H](C)[C@@H]1[C@](C)(C(=O)CCO)[C@H]2[C@H](C)C[C@](O)(CO)C[C@@H]2C(=O)[C@@]1(C)O
InChIInChI=1S/C21H36O6/c1-6-12(2)17-19(4,15(24)7-8-22)16-13(3)9-21(27,11-23)10-14(16)18(25)20(17,5)26/h12-14,16-17,22-23,26-27H,6-11H2,1-5H3/t12-,13-,14+,16+,17-,19-,20+,21-/m1/s1
InChIKeyGZZDPJWUAOGKFV-CIFXNPCASA-N
MW384.51 g/mol
LogP1.33
Rot. Bonds6

About (2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-butan-2-yl]-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one

(2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-butan-2-yl]-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one (PubChem CID 102093873) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is (2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-butan-2-yl]-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name(2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-butan-2-yl]-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one
PubChem CID102093873
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name(2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-butan-2-yl]-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one
SMILESCC[C@@H](C)[C@@H]1[C@](C)(C(=O)CCO)[C@H]2[C@H](C)C[C@](O)(CO)C[C@@H]2C(=O)[C@@]1(C)O
InChIInChI=1S/C21H36O6/c1-6-12(2)17-19(4,15(24)7-8-22)16-13(3)9-21(27,11-23)10-14(16)18(25)20(17,5)26/h12-14,16-17,22-23,26-27H,6-11H2,1-5H3/t12-,13-,14+,16+,17-,19-,20+,21-/m1/s1
InChIKeyGZZDPJWUAOGKFV-CIFXNPCASA-N
XLogP1.33
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-butan-2-yl]-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-butan-2-yl]-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one?
The IUPAC name of (2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-butan-2-yl]-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one (CID 102093873) is (2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-butan-2-yl]-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one.
What is the SMILES notation for (2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-butan-2-yl]-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one?
The canonical SMILES for (2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-butan-2-yl]-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one is CC[C@@H](C)[C@@H]1[C@](C)(C(=O)CCO)[C@H]2[C@H](C)C[C@](O)(CO)C[C@@H]2C(=O)[C@@]1(C)O.
What is the InChIKey of (2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-butan-2-yl]-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one?
The InChIKey is GZZDPJWUAOGKFV-CIFXNPCASA-N. The full InChI is InChI=1S/C21H36O6/c1-6-12(2)17-19(4,15(24)7-8-22)16-13(3)9-21(27,11-23)10-14(16)18(25)20(17,5)26/h12-14,16-17,22-23,26-27H,6-11H2,1-5H3/t12-,13-,14+,16+,17-,19-,20+,21-/m1/s1.
What are the key properties of (2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-butan-2-yl]-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one?
(2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-butan-2-yl]-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one has a molecular weight of 384.51 g/mol, XLogP of 1.33, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-butan-2-yl]-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one is sourced from PubChem (CID 102093873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).