(1S,4'R,4aR,7aR)-3-[(E)-4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-4'-methoxy-3',3',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-oxolane]

C30H44O5 — CID 102186921

IUPAC(1S,4'R,4aR,7aR)-3-[(E)-4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-4'-methoxy-3',3',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-oxolane]
SMILESCOc1cc(C)c(OC)c(C/C=C(\C)CC2=C[C@@]3(C)CCC[C@@]3(C)[C@]3(OC[C@H](OC)C3(C)C)O2)c1
InChIInChI=1S/C30H44O5/c1-20(11-12-22-17-23(31-7)16-21(2)26(22)33-9)15-24-18-28(5)13-10-14-29(28,6)30(35-24)27(3,4)25(32-8)19-34-30/h11,16-18,25H,10,12-15,19H2,1-9H3/b20-11+/t25-,28+,29+,30+/m0/s1
InChIKeyKATLOAYNOCAERV-DGBDPOFPSA-N
MW484.68 g/mol
LogP6.77
Rot. Bonds7

About (1S,4'R,4aR,7aR)-3-[(E)-4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-4'-methoxy-3',3',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-oxolane]

(1S,4'R,4aR,7aR)-3-[(E)-4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-4'-methoxy-3',3',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-oxolane] (PubChem CID 102186921) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is (1S,4'R,4aR,7aR)-3-[(E)-4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-4'-methoxy-3',3',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-oxolane].

Molecular Properties

Compound Name(1S,4'R,4aR,7aR)-3-[(E)-4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-4'-methoxy-3',3',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-oxolane]
PubChem CID102186921
Molecular FormulaC30H44O5
Molecular Weight484.68 g/mol
Exact Mass484.32
IUPAC Name(1S,4'R,4aR,7aR)-3-[(E)-4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-4'-methoxy-3',3',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-oxolane]
SMILESCOc1cc(C)c(OC)c(C/C=C(\C)CC2=C[C@@]3(C)CCC[C@@]3(C)[C@]3(OC[C@H](OC)C3(C)C)O2)c1
InChIInChI=1S/C30H44O5/c1-20(11-12-22-17-23(31-7)16-21(2)26(22)33-9)15-24-18-28(5)13-10-14-29(28,6)30(35-24)27(3,4)25(32-8)19-34-30/h11,16-18,25H,10,12-15,19H2,1-9H3/b20-11+/t25-,28+,29+,30+/m0/s1
InChIKeyKATLOAYNOCAERV-DGBDPOFPSA-N
XLogP6.77
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4'R,4aR,7aR)-3-[(E)-4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-4'-methoxy-3',3',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-oxolane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4'R,4aR,7aR)-3-[(E)-4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-4'-methoxy-3',3',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-oxolane]?
The IUPAC name of (1S,4'R,4aR,7aR)-3-[(E)-4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-4'-methoxy-3',3',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-oxolane] (CID 102186921) is (1S,4'R,4aR,7aR)-3-[(E)-4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-4'-methoxy-3',3',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-oxolane].
What is the SMILES notation for (1S,4'R,4aR,7aR)-3-[(E)-4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-4'-methoxy-3',3',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-oxolane]?
The canonical SMILES for (1S,4'R,4aR,7aR)-3-[(E)-4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-4'-methoxy-3',3',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-oxolane] is COc1cc(C)c(OC)c(C/C=C(\C)CC2=C[C@@]3(C)CCC[C@@]3(C)[C@]3(OC[C@H](OC)C3(C)C)O2)c1.
What is the InChIKey of (1S,4'R,4aR,7aR)-3-[(E)-4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-4'-methoxy-3',3',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-oxolane]?
The InChIKey is KATLOAYNOCAERV-DGBDPOFPSA-N. The full InChI is InChI=1S/C30H44O5/c1-20(11-12-22-17-23(31-7)16-21(2)26(22)33-9)15-24-18-28(5)13-10-14-29(28,6)30(35-24)27(3,4)25(32-8)19-34-30/h11,16-18,25H,10,12-15,19H2,1-9H3/b20-11+/t25-,28+,29+,30+/m0/s1.
What are the key properties of (1S,4'R,4aR,7aR)-3-[(E)-4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-4'-methoxy-3',3',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-oxolane]?
(1S,4'R,4aR,7aR)-3-[(E)-4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-4'-methoxy-3',3',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-oxolane] has a molecular weight of 484.68 g/mol, XLogP of 6.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4'R,4aR,7aR)-3-[(E)-4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-4'-methoxy-3',3',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-oxolane] is sourced from PubChem (CID 102186921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).