5-[(2S,4R,4aS,8R,8aR)-4-acetamido-8-hydroxy-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-2-yl]-2-hydroxy-3-methylbenzoic acid

C21H27NO6 — CID 110154012

IUPAC5-[(2S,4R,4aS,8R,8aR)-4-acetamido-8-hydroxy-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-2-yl]-2-hydroxy-3-methylbenzoic acid
SMILESCC(=O)N[C@]1(C)C[C@@H](c2cc(C)c(O)c(C(=O)O)c2)O[C@H]2[C@H](O)C(C)=CC[C@H]21
InChIInChI=1S/C21H27NO6/c1-10-5-6-15-19(18(10)25)28-16(9-21(15,4)22-12(3)23)13-7-11(2)17(24)14(8-13)20(26)27/h5,7-8,15-16,18-19,24-25H,6,9H2,1-4H3,(H,22,23)(H,26,27)/t15-,16+,18-,19-,21-/m1/s1
InChIKeyBSXRCXAIHLTSSW-BKRRIZPZSA-N
MW389.45 g/mol
LogP2.45
Rot. Bonds3

About 5-[(2S,4R,4aS,8R,8aR)-4-acetamido-8-hydroxy-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-2-yl]-2-hydroxy-3-methylbenzoic acid

5-[(2S,4R,4aS,8R,8aR)-4-acetamido-8-hydroxy-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-2-yl]-2-hydroxy-3-methylbenzoic acid (PubChem CID 110154012) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is 5-[(2S,4R,4aS,8R,8aR)-4-acetamido-8-hydroxy-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-2-yl]-2-hydroxy-3-methylbenzoic acid.

Molecular Properties

Compound Name5-[(2S,4R,4aS,8R,8aR)-4-acetamido-8-hydroxy-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-2-yl]-2-hydroxy-3-methylbenzoic acid
PubChem CID110154012
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name5-[(2S,4R,4aS,8R,8aR)-4-acetamido-8-hydroxy-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-2-yl]-2-hydroxy-3-methylbenzoic acid
SMILESCC(=O)N[C@]1(C)C[C@@H](c2cc(C)c(O)c(C(=O)O)c2)O[C@H]2[C@H](O)C(C)=CC[C@H]21
InChIInChI=1S/C21H27NO6/c1-10-5-6-15-19(18(10)25)28-16(9-21(15,4)22-12(3)23)13-7-11(2)17(24)14(8-13)20(26)27/h5,7-8,15-16,18-19,24-25H,6,9H2,1-4H3,(H,22,23)(H,26,27)/t15-,16+,18-,19-,21-/m1/s1
InChIKeyBSXRCXAIHLTSSW-BKRRIZPZSA-N
XLogP2.45
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(2S,4R,4aS,8R,8aR)-4-acetamido-8-hydroxy-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-2-yl]-2-hydroxy-3-methylbenzoic acid with MolForge

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Related Compounds

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CID 54393676
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CID 88808858
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CID 139755543
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CID 154292612
CID 154292612

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4R,4aS,8R,8aR)-4-acetamido-8-hydroxy-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-2-yl]-2-hydroxy-3-methylbenzoic acid?
The IUPAC name of 5-[(2S,4R,4aS,8R,8aR)-4-acetamido-8-hydroxy-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-2-yl]-2-hydroxy-3-methylbenzoic acid (CID 110154012) is 5-[(2S,4R,4aS,8R,8aR)-4-acetamido-8-hydroxy-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-2-yl]-2-hydroxy-3-methylbenzoic acid.
What is the SMILES notation for 5-[(2S,4R,4aS,8R,8aR)-4-acetamido-8-hydroxy-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-2-yl]-2-hydroxy-3-methylbenzoic acid?
The canonical SMILES for 5-[(2S,4R,4aS,8R,8aR)-4-acetamido-8-hydroxy-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-2-yl]-2-hydroxy-3-methylbenzoic acid is CC(=O)N[C@]1(C)C[C@@H](c2cc(C)c(O)c(C(=O)O)c2)O[C@H]2[C@H](O)C(C)=CC[C@H]21.
What is the InChIKey of 5-[(2S,4R,4aS,8R,8aR)-4-acetamido-8-hydroxy-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-2-yl]-2-hydroxy-3-methylbenzoic acid?
The InChIKey is BSXRCXAIHLTSSW-BKRRIZPZSA-N. The full InChI is InChI=1S/C21H27NO6/c1-10-5-6-15-19(18(10)25)28-16(9-21(15,4)22-12(3)23)13-7-11(2)17(24)14(8-13)20(26)27/h5,7-8,15-16,18-19,24-25H,6,9H2,1-4H3,(H,22,23)(H,26,27)/t15-,16+,18-,19-,21-/m1/s1.
What are the key properties of 5-[(2S,4R,4aS,8R,8aR)-4-acetamido-8-hydroxy-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-2-yl]-2-hydroxy-3-methylbenzoic acid?
5-[(2S,4R,4aS,8R,8aR)-4-acetamido-8-hydroxy-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-2-yl]-2-hydroxy-3-methylbenzoic acid has a molecular weight of 389.45 g/mol, XLogP of 2.45, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4R,4aS,8R,8aR)-4-acetamido-8-hydroxy-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-2-yl]-2-hydroxy-3-methylbenzoic acid is sourced from PubChem (CID 110154012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).