(5aR,8S,9aR)-4,8-diacetyloxy-5a-hydroxy-6,6,9a-trimethyl-3-propan-2-yl-8,9-dihydro-7H-dibenzofuran-1-carboxylic acid

C23H30O8 — CID 14378906

IUPAC(5aR,8S,9aR)-4,8-diacetyloxy-5a-hydroxy-6,6,9a-trimethyl-3-propan-2-yl-8,9-dihydro-7H-dibenzofuran-1-carboxylic acid
SMILESCC(=O)Oc1c(C(C)C)cc(C(=O)O)c2c1O[C@]1(O)C(C)(C)C[C@H](OC(C)=O)C[C@]21C
InChIInChI=1S/C23H30O8/c1-11(2)15-8-16(20(26)27)17-19(18(15)30-13(4)25)31-23(28)21(5,6)9-14(29-12(3)24)10-22(17,23)7/h8,11,14,28H,9-10H2,1-7H3,(H,26,27)/t14-,22+,23+/m0/s1
InChIKeyLYBYSIJRGVECDK-NYDQNWGQSA-N
MW434.49 g/mol
LogP3.52
Rot. Bonds4

About (5aR,8S,9aR)-4,8-diacetyloxy-5a-hydroxy-6,6,9a-trimethyl-3-propan-2-yl-8,9-dihydro-7H-dibenzofuran-1-carboxylic acid

(5aR,8S,9aR)-4,8-diacetyloxy-5a-hydroxy-6,6,9a-trimethyl-3-propan-2-yl-8,9-dihydro-7H-dibenzofuran-1-carboxylic acid (PubChem CID 14378906) has the molecular formula C23H30O8 and a molecular weight of 434.49 g/mol. Its IUPAC name is (5aR,8S,9aR)-4,8-diacetyloxy-5a-hydroxy-6,6,9a-trimethyl-3-propan-2-yl-8,9-dihydro-7H-dibenzofuran-1-carboxylic acid.

Molecular Properties

Compound Name(5aR,8S,9aR)-4,8-diacetyloxy-5a-hydroxy-6,6,9a-trimethyl-3-propan-2-yl-8,9-dihydro-7H-dibenzofuran-1-carboxylic acid
PubChem CID14378906
Molecular FormulaC23H30O8
Molecular Weight434.49 g/mol
Exact Mass434.19
IUPAC Name(5aR,8S,9aR)-4,8-diacetyloxy-5a-hydroxy-6,6,9a-trimethyl-3-propan-2-yl-8,9-dihydro-7H-dibenzofuran-1-carboxylic acid
SMILESCC(=O)Oc1c(C(C)C)cc(C(=O)O)c2c1O[C@]1(O)C(C)(C)C[C@H](OC(C)=O)C[C@]21C
InChIInChI=1S/C23H30O8/c1-11(2)15-8-16(20(26)27)17-19(18(15)30-13(4)25)31-23(28)21(5,6)9-14(29-12(3)24)10-22(17,23)7/h8,11,14,28H,9-10H2,1-7H3,(H,26,27)/t14-,22+,23+/m0/s1
InChIKeyLYBYSIJRGVECDK-NYDQNWGQSA-N
XLogP3.52
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5aR,8S,9aR)-4,8-diacetyloxy-5a-hydroxy-6,6,9a-trimethyl-3-propan-2-yl-8,9-dihydro-7H-dibenzofuran-1-carboxylic acid?
The IUPAC name of (5aR,8S,9aR)-4,8-diacetyloxy-5a-hydroxy-6,6,9a-trimethyl-3-propan-2-yl-8,9-dihydro-7H-dibenzofuran-1-carboxylic acid (CID 14378906) is (5aR,8S,9aR)-4,8-diacetyloxy-5a-hydroxy-6,6,9a-trimethyl-3-propan-2-yl-8,9-dihydro-7H-dibenzofuran-1-carboxylic acid.
What is the SMILES notation for (5aR,8S,9aR)-4,8-diacetyloxy-5a-hydroxy-6,6,9a-trimethyl-3-propan-2-yl-8,9-dihydro-7H-dibenzofuran-1-carboxylic acid?
The canonical SMILES for (5aR,8S,9aR)-4,8-diacetyloxy-5a-hydroxy-6,6,9a-trimethyl-3-propan-2-yl-8,9-dihydro-7H-dibenzofuran-1-carboxylic acid is CC(=O)Oc1c(C(C)C)cc(C(=O)O)c2c1O[C@]1(O)C(C)(C)C[C@H](OC(C)=O)C[C@]21C.
What is the InChIKey of (5aR,8S,9aR)-4,8-diacetyloxy-5a-hydroxy-6,6,9a-trimethyl-3-propan-2-yl-8,9-dihydro-7H-dibenzofuran-1-carboxylic acid?
The InChIKey is LYBYSIJRGVECDK-NYDQNWGQSA-N. The full InChI is InChI=1S/C23H30O8/c1-11(2)15-8-16(20(26)27)17-19(18(15)30-13(4)25)31-23(28)21(5,6)9-14(29-12(3)24)10-22(17,23)7/h8,11,14,28H,9-10H2,1-7H3,(H,26,27)/t14-,22+,23+/m0/s1.
What are the key properties of (5aR,8S,9aR)-4,8-diacetyloxy-5a-hydroxy-6,6,9a-trimethyl-3-propan-2-yl-8,9-dihydro-7H-dibenzofuran-1-carboxylic acid?
(5aR,8S,9aR)-4,8-diacetyloxy-5a-hydroxy-6,6,9a-trimethyl-3-propan-2-yl-8,9-dihydro-7H-dibenzofuran-1-carboxylic acid has a molecular weight of 434.49 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8S,9aR)-4,8-diacetyloxy-5a-hydroxy-6,6,9a-trimethyl-3-propan-2-yl-8,9-dihydro-7H-dibenzofuran-1-carboxylic acid is sourced from PubChem (CID 14378906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).