2-[(E)-4-[(4aS,7aS)-4a,5',5',7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-furan]-3-yl]-3-methylbut-2-enyl]-4-methoxy-6-methylphenol

C28H38O4 — CID 6442334

IUPAC2-[(E)-4-[(4aS,7aS)-4a,5',5',7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-furan]-3-yl]-3-methylbut-2-enyl]-4-methoxy-6-methylphenol
SMILESCOc1cc(C)c(O)c(C/C=C(\C)CC2=C[C@]3(C)CCC[C@]3(C)C3(C=CC(C)(C)O3)O2)c1
InChIInChI=1S/C28H38O4/c1-19(9-10-21-17-22(30-7)16-20(2)24(21)29)15-23-18-26(5)11-8-12-27(26,6)28(31-23)14-13-25(3,4)32-28/h9,13-14,16-18,29H,8,10-12,15H2,1-7H3/b19-9+/t26-,27-,28?/m0/s1
InChIKeyQLZXRBQCYQJZLU-WDJDTHODSA-N
MW438.61 g/mol
LogP6.76
Rot. Bonds5

About 2-[(E)-4-[(4aS,7aS)-4a,5',5',7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-furan]-3-yl]-3-methylbut-2-enyl]-4-methoxy-6-methylphenol

2-[(E)-4-[(4aS,7aS)-4a,5',5',7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-furan]-3-yl]-3-methylbut-2-enyl]-4-methoxy-6-methylphenol (PubChem CID 6442334) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is 2-[(E)-4-[(4aS,7aS)-4a,5',5',7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-furan]-3-yl]-3-methylbut-2-enyl]-4-methoxy-6-methylphenol.

Molecular Properties

Compound Name2-[(E)-4-[(4aS,7aS)-4a,5',5',7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-furan]-3-yl]-3-methylbut-2-enyl]-4-methoxy-6-methylphenol
PubChem CID6442334
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name2-[(E)-4-[(4aS,7aS)-4a,5',5',7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-furan]-3-yl]-3-methylbut-2-enyl]-4-methoxy-6-methylphenol
SMILESCOc1cc(C)c(O)c(C/C=C(\C)CC2=C[C@]3(C)CCC[C@]3(C)C3(C=CC(C)(C)O3)O2)c1
InChIInChI=1S/C28H38O4/c1-19(9-10-21-17-22(30-7)16-20(2)24(21)29)15-23-18-26(5)11-8-12-27(26,6)28(31-23)14-13-25(3,4)32-28/h9,13-14,16-18,29H,8,10-12,15H2,1-7H3/b19-9+/t26-,27-,28?/m0/s1
InChIKeyQLZXRBQCYQJZLU-WDJDTHODSA-N
XLogP6.76
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-[(4aS,7aS)-4a,5',5',7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-furan]-3-yl]-3-methylbut-2-enyl]-4-methoxy-6-methylphenol?
The IUPAC name of 2-[(E)-4-[(4aS,7aS)-4a,5',5',7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-furan]-3-yl]-3-methylbut-2-enyl]-4-methoxy-6-methylphenol (CID 6442334) is 2-[(E)-4-[(4aS,7aS)-4a,5',5',7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-furan]-3-yl]-3-methylbut-2-enyl]-4-methoxy-6-methylphenol.
What is the SMILES notation for 2-[(E)-4-[(4aS,7aS)-4a,5',5',7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-furan]-3-yl]-3-methylbut-2-enyl]-4-methoxy-6-methylphenol?
The canonical SMILES for 2-[(E)-4-[(4aS,7aS)-4a,5',5',7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-furan]-3-yl]-3-methylbut-2-enyl]-4-methoxy-6-methylphenol is COc1cc(C)c(O)c(C/C=C(\C)CC2=C[C@]3(C)CCC[C@]3(C)C3(C=CC(C)(C)O3)O2)c1.
What is the InChIKey of 2-[(E)-4-[(4aS,7aS)-4a,5',5',7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-furan]-3-yl]-3-methylbut-2-enyl]-4-methoxy-6-methylphenol?
The InChIKey is QLZXRBQCYQJZLU-WDJDTHODSA-N. The full InChI is InChI=1S/C28H38O4/c1-19(9-10-21-17-22(30-7)16-20(2)24(21)29)15-23-18-26(5)11-8-12-27(26,6)28(31-23)14-13-25(3,4)32-28/h9,13-14,16-18,29H,8,10-12,15H2,1-7H3/b19-9+/t26-,27-,28?/m0/s1.
What are the key properties of 2-[(E)-4-[(4aS,7aS)-4a,5',5',7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-furan]-3-yl]-3-methylbut-2-enyl]-4-methoxy-6-methylphenol?
2-[(E)-4-[(4aS,7aS)-4a,5',5',7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-furan]-3-yl]-3-methylbut-2-enyl]-4-methoxy-6-methylphenol has a molecular weight of 438.61 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-[(4aS,7aS)-4a,5',5',7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-furan]-3-yl]-3-methylbut-2-enyl]-4-methoxy-6-methylphenol is sourced from PubChem (CID 6442334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).