1-[3-hydroxy-3-methyl-5-(3-nitrophenyl)pent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

C26H39NO4 — CID 139291281

IUPAC1-[3-hydroxy-3-methyl-5-(3-nitrophenyl)pent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILESCC(O)(C=Cc1cccc([N+](=O)[O-])c1)CCC1C(C)(O)CCC2C(C)(C)CCCC21C
InChIInChI=1S/C26H39NO4/c1-23(2)13-7-14-25(4)21(23)12-17-26(5,29)22(25)11-16-24(3,28)15-10-19-8-6-9-20(18-19)27(30)31/h6,8-10,15,18,21-22,28-29H,7,11-14,16-17H2,1-5H3
InChIKeyNSMSUYPQRCTRES-UHFFFAOYSA-N
MW429.60 g/mol
LogP6.13
Rot. Bonds6

About 1-[3-hydroxy-3-methyl-5-(3-nitrophenyl)pent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

1-[3-hydroxy-3-methyl-5-(3-nitrophenyl)pent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (PubChem CID 139291281) has the molecular formula C26H39NO4 and a molecular weight of 429.60 g/mol. Its IUPAC name is 1-[3-hydroxy-3-methyl-5-(3-nitrophenyl)pent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol.

Molecular Properties

Compound Name1-[3-hydroxy-3-methyl-5-(3-nitrophenyl)pent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
PubChem CID139291281
Molecular FormulaC26H39NO4
Molecular Weight429.60 g/mol
Exact Mass429.29
IUPAC Name1-[3-hydroxy-3-methyl-5-(3-nitrophenyl)pent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILESCC(O)(C=Cc1cccc([N+](=O)[O-])c1)CCC1C(C)(O)CCC2C(C)(C)CCCC21C
InChIInChI=1S/C26H39NO4/c1-23(2)13-7-14-25(4)21(23)12-17-26(5,29)22(25)11-16-24(3,28)15-10-19-8-6-9-20(18-19)27(30)31/h6,8-10,15,18,21-22,28-29H,7,11-14,16-17H2,1-5H3
InChIKeyNSMSUYPQRCTRES-UHFFFAOYSA-N
XLogP6.13
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.60
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-3-methyl-5-(3-nitrophenyl)pent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The IUPAC name of 1-[3-hydroxy-3-methyl-5-(3-nitrophenyl)pent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (CID 139291281) is 1-[3-hydroxy-3-methyl-5-(3-nitrophenyl)pent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol.
What is the SMILES notation for 1-[3-hydroxy-3-methyl-5-(3-nitrophenyl)pent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The canonical SMILES for 1-[3-hydroxy-3-methyl-5-(3-nitrophenyl)pent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is CC(O)(C=Cc1cccc([N+](=O)[O-])c1)CCC1C(C)(O)CCC2C(C)(C)CCCC21C.
What is the InChIKey of 1-[3-hydroxy-3-methyl-5-(3-nitrophenyl)pent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The InChIKey is NSMSUYPQRCTRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO4/c1-23(2)13-7-14-25(4)21(23)12-17-26(5,29)22(25)11-16-24(3,28)15-10-19-8-6-9-20(18-19)27(30)31/h6,8-10,15,18,21-22,28-29H,7,11-14,16-17H2,1-5H3.
What are the key properties of 1-[3-hydroxy-3-methyl-5-(3-nitrophenyl)pent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
1-[3-hydroxy-3-methyl-5-(3-nitrophenyl)pent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol has a molecular weight of 429.60 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-3-methyl-5-(3-nitrophenyl)pent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is sourced from PubChem (CID 139291281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).