(1S,10R,11S,14S,16S)-16-hydroxy-10,11,15,15-tetramethyl-5-[(E,2S)-3-oxohex-4-en-2-yl]-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione

C27H36O5 — CID 14139558

IUPAC(1S,10R,11S,14S,16S)-16-hydroxy-10,11,15,15-tetramethyl-5-[(E,2S)-3-oxohex-4-en-2-yl]-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione
SMILESC/C=C/C(=O)[C@@H](C)C1=CC(=O)C2=C(O[C@@]34CC[C@H](O)C(C)(C)[C@@H]3CC[C@H](C)[C@@]4(C)C2)C1=O
InChIInChI=1S/C27H36O5/c1-7-8-19(28)16(3)17-13-20(29)18-14-26(6)15(2)9-10-21-25(4,5)22(30)11-12-27(21,26)32-24(18)23(17)31/h7-8,13,15-16,21-22,30H,9-12,14H2,1-6H3/b8-7+/t15-,16-,21-,22-,26+,27-/m0/s1
InChIKeyUNXQMRVMBDHLTF-ITVUFNAPSA-N
MW440.58 g/mol
LogP4.49
Rot. Bonds3

About (1S,10R,11S,14S,16S)-16-hydroxy-10,11,15,15-tetramethyl-5-[(E,2S)-3-oxohex-4-en-2-yl]-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione

(1S,10R,11S,14S,16S)-16-hydroxy-10,11,15,15-tetramethyl-5-[(E,2S)-3-oxohex-4-en-2-yl]-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione (PubChem CID 14139558) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is (1S,10R,11S,14S,16S)-16-hydroxy-10,11,15,15-tetramethyl-5-[(E,2S)-3-oxohex-4-en-2-yl]-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione.

Molecular Properties

Compound Name(1S,10R,11S,14S,16S)-16-hydroxy-10,11,15,15-tetramethyl-5-[(E,2S)-3-oxohex-4-en-2-yl]-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione
PubChem CID14139558
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Name(1S,10R,11S,14S,16S)-16-hydroxy-10,11,15,15-tetramethyl-5-[(E,2S)-3-oxohex-4-en-2-yl]-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione
SMILESC/C=C/C(=O)[C@@H](C)C1=CC(=O)C2=C(O[C@@]34CC[C@H](O)C(C)(C)[C@@H]3CC[C@H](C)[C@@]4(C)C2)C1=O
InChIInChI=1S/C27H36O5/c1-7-8-19(28)16(3)17-13-20(29)18-14-26(6)15(2)9-10-21-25(4,5)22(30)11-12-27(21,26)32-24(18)23(17)31/h7-8,13,15-16,21-22,30H,9-12,14H2,1-6H3/b8-7+/t15-,16-,21-,22-,26+,27-/m0/s1
InChIKeyUNXQMRVMBDHLTF-ITVUFNAPSA-N
XLogP4.49
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,10R,11S,14S,16S)-16-hydroxy-10,11,15,15-tetramethyl-5-[(E,2S)-3-oxohex-4-en-2-yl]-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10R,11S,14S,16S)-16-hydroxy-10,11,15,15-tetramethyl-5-[(E,2S)-3-oxohex-4-en-2-yl]-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione?
The IUPAC name of (1S,10R,11S,14S,16S)-16-hydroxy-10,11,15,15-tetramethyl-5-[(E,2S)-3-oxohex-4-en-2-yl]-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione (CID 14139558) is (1S,10R,11S,14S,16S)-16-hydroxy-10,11,15,15-tetramethyl-5-[(E,2S)-3-oxohex-4-en-2-yl]-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione.
What is the SMILES notation for (1S,10R,11S,14S,16S)-16-hydroxy-10,11,15,15-tetramethyl-5-[(E,2S)-3-oxohex-4-en-2-yl]-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione?
The canonical SMILES for (1S,10R,11S,14S,16S)-16-hydroxy-10,11,15,15-tetramethyl-5-[(E,2S)-3-oxohex-4-en-2-yl]-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione is C/C=C/C(=O)[C@@H](C)C1=CC(=O)C2=C(O[C@@]34CC[C@H](O)C(C)(C)[C@@H]3CC[C@H](C)[C@@]4(C)C2)C1=O.
What is the InChIKey of (1S,10R,11S,14S,16S)-16-hydroxy-10,11,15,15-tetramethyl-5-[(E,2S)-3-oxohex-4-en-2-yl]-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione?
The InChIKey is UNXQMRVMBDHLTF-ITVUFNAPSA-N. The full InChI is InChI=1S/C27H36O5/c1-7-8-19(28)16(3)17-13-20(29)18-14-26(6)15(2)9-10-21-25(4,5)22(30)11-12-27(21,26)32-24(18)23(17)31/h7-8,13,15-16,21-22,30H,9-12,14H2,1-6H3/b8-7+/t15-,16-,21-,22-,26+,27-/m0/s1.
What are the key properties of (1S,10R,11S,14S,16S)-16-hydroxy-10,11,15,15-tetramethyl-5-[(E,2S)-3-oxohex-4-en-2-yl]-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione?
(1S,10R,11S,14S,16S)-16-hydroxy-10,11,15,15-tetramethyl-5-[(E,2S)-3-oxohex-4-en-2-yl]-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione has a molecular weight of 440.58 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,11S,14S,16S)-16-hydroxy-10,11,15,15-tetramethyl-5-[(E,2S)-3-oxohex-4-en-2-yl]-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione is sourced from PubChem (CID 14139558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).