[3-[(2R,3aS,5aS,9aS,9bS)-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-2-yl]-2,3,4-trihydroxybutyl] acetate

C23H40O5 — CID 122182474

IUPAC[3-[(2R,3aS,5aS,9aS,9bS)-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-2-yl]-2,3,4-trihydroxybutyl] acetate
SMILESCC(=O)OCC(O)C(O)(CO)[C@@H]1C[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@@]32C)C1
InChIInChI=1S/C23H40O5/c1-15(25)28-13-19(26)23(27,14-24)16-11-18-21(4,12-16)10-7-17-20(2,3)8-6-9-22(17,18)5/h16-19,24,26-27H,6-14H2,1-5H3/t16-,17+,18+,19?,21+,22+,23?/m1/s1
InChIKeyHDYYOZGCKVOQKY-JSLBDLRZSA-N
MW396.57 g/mol
LogP3.29
Rot. Bonds5

About [3-[(2R,3aS,5aS,9aS,9bS)-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-2-yl]-2,3,4-trihydroxybutyl] acetate

[3-[(2R,3aS,5aS,9aS,9bS)-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-2-yl]-2,3,4-trihydroxybutyl] acetate (PubChem CID 122182474) has the molecular formula C23H40O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is [3-[(2R,3aS,5aS,9aS,9bS)-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-2-yl]-2,3,4-trihydroxybutyl] acetate.

Molecular Properties

Compound Name[3-[(2R,3aS,5aS,9aS,9bS)-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-2-yl]-2,3,4-trihydroxybutyl] acetate
PubChem CID122182474
Molecular FormulaC23H40O5
Molecular Weight396.57 g/mol
Exact Mass396.29
IUPAC Name[3-[(2R,3aS,5aS,9aS,9bS)-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-2-yl]-2,3,4-trihydroxybutyl] acetate
SMILESCC(=O)OCC(O)C(O)(CO)[C@@H]1C[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@@]32C)C1
InChIInChI=1S/C23H40O5/c1-15(25)28-13-19(26)23(27,14-24)16-11-18-21(4,12-16)10-7-17-20(2,3)8-6-9-22(17,18)5/h16-19,24,26-27H,6-14H2,1-5H3/t16-,17+,18+,19?,21+,22+,23?/m1/s1
InChIKeyHDYYOZGCKVOQKY-JSLBDLRZSA-N
XLogP3.29
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [3-[(2R,3aS,5aS,9aS,9bS)-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-2-yl]-2,3,4-trihydroxybutyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(2R,3aS,5aS,9aS,9bS)-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-2-yl]-2,3,4-trihydroxybutyl] acetate?
The IUPAC name of [3-[(2R,3aS,5aS,9aS,9bS)-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-2-yl]-2,3,4-trihydroxybutyl] acetate (CID 122182474) is [3-[(2R,3aS,5aS,9aS,9bS)-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-2-yl]-2,3,4-trihydroxybutyl] acetate.
What is the SMILES notation for [3-[(2R,3aS,5aS,9aS,9bS)-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-2-yl]-2,3,4-trihydroxybutyl] acetate?
The canonical SMILES for [3-[(2R,3aS,5aS,9aS,9bS)-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-2-yl]-2,3,4-trihydroxybutyl] acetate is CC(=O)OCC(O)C(O)(CO)[C@@H]1C[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@@]32C)C1.
What is the InChIKey of [3-[(2R,3aS,5aS,9aS,9bS)-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-2-yl]-2,3,4-trihydroxybutyl] acetate?
The InChIKey is HDYYOZGCKVOQKY-JSLBDLRZSA-N. The full InChI is InChI=1S/C23H40O5/c1-15(25)28-13-19(26)23(27,14-24)16-11-18-21(4,12-16)10-7-17-20(2,3)8-6-9-22(17,18)5/h16-19,24,26-27H,6-14H2,1-5H3/t16-,17+,18+,19?,21+,22+,23?/m1/s1.
What are the key properties of [3-[(2R,3aS,5aS,9aS,9bS)-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-2-yl]-2,3,4-trihydroxybutyl] acetate?
[3-[(2R,3aS,5aS,9aS,9bS)-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-2-yl]-2,3,4-trihydroxybutyl] acetate has a molecular weight of 396.57 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R,3aS,5aS,9aS,9bS)-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-2-yl]-2,3,4-trihydroxybutyl] acetate is sourced from PubChem (CID 122182474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).