(5R,8S)-4-hydroxy-5-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-3,8-dimethyl-5,6,7,8-tetrahydronaphthalene-1,2-dione

C20H28O4 — CID 5472716

IUPAC(5R,8S)-4-hydroxy-5-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-3,8-dimethyl-5,6,7,8-tetrahydronaphthalene-1,2-dione
SMILESCC1=C(O)C2=C(C(=O)C1=O)[C@@H](C)CC[C@@H]2[C@@H](C)C/C=C/C(C)(C)O
InChIInChI=1S/C20H28O4/c1-11(7-6-10-20(4,5)24)14-9-8-12(2)15-16(14)17(21)13(3)18(22)19(15)23/h6,10-12,14,21,24H,7-9H2,1-5H3/b10-6+/t11-,12-,14+/m0/s1
InChIKeyRYXLTIJJGWMQLP-SEFVESRXSA-N
MW332.44 g/mol
LogP3.67
Rot. Bonds4

About (5R,8S)-4-hydroxy-5-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-3,8-dimethyl-5,6,7,8-tetrahydronaphthalene-1,2-dione

(5R,8S)-4-hydroxy-5-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-3,8-dimethyl-5,6,7,8-tetrahydronaphthalene-1,2-dione (PubChem CID 5472716) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (5R,8S)-4-hydroxy-5-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-3,8-dimethyl-5,6,7,8-tetrahydronaphthalene-1,2-dione.

Molecular Properties

Compound Name(5R,8S)-4-hydroxy-5-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-3,8-dimethyl-5,6,7,8-tetrahydronaphthalene-1,2-dione
PubChem CID5472716
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(5R,8S)-4-hydroxy-5-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-3,8-dimethyl-5,6,7,8-tetrahydronaphthalene-1,2-dione
SMILESCC1=C(O)C2=C(C(=O)C1=O)[C@@H](C)CC[C@@H]2[C@@H](C)C/C=C/C(C)(C)O
InChIInChI=1S/C20H28O4/c1-11(7-6-10-20(4,5)24)14-9-8-12(2)15-16(14)17(21)13(3)18(22)19(15)23/h6,10-12,14,21,24H,7-9H2,1-5H3/b10-6+/t11-,12-,14+/m0/s1
InChIKeyRYXLTIJJGWMQLP-SEFVESRXSA-N
XLogP3.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,8S)-4-hydroxy-5-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-3,8-dimethyl-5,6,7,8-tetrahydronaphthalene-1,2-dione?
The IUPAC name of (5R,8S)-4-hydroxy-5-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-3,8-dimethyl-5,6,7,8-tetrahydronaphthalene-1,2-dione (CID 5472716) is (5R,8S)-4-hydroxy-5-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-3,8-dimethyl-5,6,7,8-tetrahydronaphthalene-1,2-dione.
What is the SMILES notation for (5R,8S)-4-hydroxy-5-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-3,8-dimethyl-5,6,7,8-tetrahydronaphthalene-1,2-dione?
The canonical SMILES for (5R,8S)-4-hydroxy-5-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-3,8-dimethyl-5,6,7,8-tetrahydronaphthalene-1,2-dione is CC1=C(O)C2=C(C(=O)C1=O)[C@@H](C)CC[C@@H]2[C@@H](C)C/C=C/C(C)(C)O.
What is the InChIKey of (5R,8S)-4-hydroxy-5-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-3,8-dimethyl-5,6,7,8-tetrahydronaphthalene-1,2-dione?
The InChIKey is RYXLTIJJGWMQLP-SEFVESRXSA-N. The full InChI is InChI=1S/C20H28O4/c1-11(7-6-10-20(4,5)24)14-9-8-12(2)15-16(14)17(21)13(3)18(22)19(15)23/h6,10-12,14,21,24H,7-9H2,1-5H3/b10-6+/t11-,12-,14+/m0/s1.
What are the key properties of (5R,8S)-4-hydroxy-5-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-3,8-dimethyl-5,6,7,8-tetrahydronaphthalene-1,2-dione?
(5R,8S)-4-hydroxy-5-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-3,8-dimethyl-5,6,7,8-tetrahydronaphthalene-1,2-dione has a molecular weight of 332.44 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-4-hydroxy-5-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-3,8-dimethyl-5,6,7,8-tetrahydronaphthalene-1,2-dione is sourced from PubChem (CID 5472716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).