7-[5-[(1S,2R,4aS,8aR)-4a-hydroxy-1,2,5,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl]-2,3-dimethylpurin-6-one

C27H42N4O2 — CID 162884168

IUPAC7-[5-[(1S,2R,4aS,8aR)-4a-hydroxy-1,2,5,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl]-2,3-dimethylpurin-6-one
SMILESCC(=CCn1cnc2c1c(=O)nc(C)n2C)CC[C@@]1(C)[C@H](C)CC[C@]2(O)[C@@H]1CCCC2(C)C
InChIInChI=1S/C27H42N4O2/c1-18(12-16-31-17-28-23-22(31)24(32)29-20(3)30(23)7)10-14-26(6)19(2)11-15-27(33)21(26)9-8-13-25(27,4)5/h12,17,19,21,33H,8-11,13-16H2,1-7H3/t19-,21-,26+,27+/m1/s1
InChIKeyOXCDHWORFBVURJ-QOMJKCBLSA-N
MW454.66 g/mol
LogP5.16
Rot. Bonds5

About 7-[5-[(1S,2R,4aS,8aR)-4a-hydroxy-1,2,5,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl]-2,3-dimethylpurin-6-one

7-[5-[(1S,2R,4aS,8aR)-4a-hydroxy-1,2,5,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl]-2,3-dimethylpurin-6-one (PubChem CID 162884168) has the molecular formula C27H42N4O2 and a molecular weight of 454.66 g/mol. Its IUPAC name is 7-[5-[(1S,2R,4aS,8aR)-4a-hydroxy-1,2,5,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl]-2,3-dimethylpurin-6-one.

Molecular Properties

Compound Name7-[5-[(1S,2R,4aS,8aR)-4a-hydroxy-1,2,5,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl]-2,3-dimethylpurin-6-one
PubChem CID162884168
Molecular FormulaC27H42N4O2
Molecular Weight454.66 g/mol
Exact Mass454.33
IUPAC Name7-[5-[(1S,2R,4aS,8aR)-4a-hydroxy-1,2,5,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl]-2,3-dimethylpurin-6-one
SMILESCC(=CCn1cnc2c1c(=O)nc(C)n2C)CC[C@@]1(C)[C@H](C)CC[C@]2(O)[C@@H]1CCCC2(C)C
InChIInChI=1S/C27H42N4O2/c1-18(12-16-31-17-28-23-22(31)24(32)29-20(3)30(23)7)10-14-26(6)19(2)11-15-27(33)21(26)9-8-13-25(27,4)5/h12,17,19,21,33H,8-11,13-16H2,1-7H3/t19-,21-,26+,27+/m1/s1
InChIKeyOXCDHWORFBVURJ-QOMJKCBLSA-N
XLogP5.16
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[5-[(1S,2R,4aS,8aR)-4a-hydroxy-1,2,5,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl]-2,3-dimethylpurin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[(1S,2R,4aS,8aR)-4a-hydroxy-1,2,5,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl]-2,3-dimethylpurin-6-one?
The IUPAC name of 7-[5-[(1S,2R,4aS,8aR)-4a-hydroxy-1,2,5,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl]-2,3-dimethylpurin-6-one (CID 162884168) is 7-[5-[(1S,2R,4aS,8aR)-4a-hydroxy-1,2,5,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl]-2,3-dimethylpurin-6-one.
What is the SMILES notation for 7-[5-[(1S,2R,4aS,8aR)-4a-hydroxy-1,2,5,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl]-2,3-dimethylpurin-6-one?
The canonical SMILES for 7-[5-[(1S,2R,4aS,8aR)-4a-hydroxy-1,2,5,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl]-2,3-dimethylpurin-6-one is CC(=CCn1cnc2c1c(=O)nc(C)n2C)CC[C@@]1(C)[C@H](C)CC[C@]2(O)[C@@H]1CCCC2(C)C.
What is the InChIKey of 7-[5-[(1S,2R,4aS,8aR)-4a-hydroxy-1,2,5,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl]-2,3-dimethylpurin-6-one?
The InChIKey is OXCDHWORFBVURJ-QOMJKCBLSA-N. The full InChI is InChI=1S/C27H42N4O2/c1-18(12-16-31-17-28-23-22(31)24(32)29-20(3)30(23)7)10-14-26(6)19(2)11-15-27(33)21(26)9-8-13-25(27,4)5/h12,17,19,21,33H,8-11,13-16H2,1-7H3/t19-,21-,26+,27+/m1/s1.
What are the key properties of 7-[5-[(1S,2R,4aS,8aR)-4a-hydroxy-1,2,5,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl]-2,3-dimethylpurin-6-one?
7-[5-[(1S,2R,4aS,8aR)-4a-hydroxy-1,2,5,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl]-2,3-dimethylpurin-6-one has a molecular weight of 454.66 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[(1S,2R,4aS,8aR)-4a-hydroxy-1,2,5,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl]-2,3-dimethylpurin-6-one is sourced from PubChem (CID 162884168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).