(5R,8S)-2-methoxy-3,8-dimethyl-5-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-5,6,7,8-tetrahydronaphthalene-1,4-dione

C21H28O3 — CID 11336418

IUPAC(5R,8S)-2-methoxy-3,8-dimethyl-5-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-5,6,7,8-tetrahydronaphthalene-1,4-dione
SMILESC=C(C)/C=C/C[C@H](C)[C@H]1CC[C@H](C)C2=C1C(=O)C(C)=C(OC)C2=O
InChIInChI=1S/C21H28O3/c1-12(2)8-7-9-13(3)16-11-10-14(4)17-18(16)19(22)15(5)21(24-6)20(17)23/h7-8,13-14,16H,1,9-11H2,2-6H3/b8-7+/t13-,14-,16+/m0/s1
InChIKeyKSDPIOPGEKTIFE-LERLDDTHSA-N
MW328.45 g/mol
LogP4.56
Rot. Bonds5

About (5R,8S)-2-methoxy-3,8-dimethyl-5-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-5,6,7,8-tetrahydronaphthalene-1,4-dione

(5R,8S)-2-methoxy-3,8-dimethyl-5-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-5,6,7,8-tetrahydronaphthalene-1,4-dione (PubChem CID 11336418) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (5R,8S)-2-methoxy-3,8-dimethyl-5-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-5,6,7,8-tetrahydronaphthalene-1,4-dione.

Molecular Properties

Compound Name(5R,8S)-2-methoxy-3,8-dimethyl-5-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-5,6,7,8-tetrahydronaphthalene-1,4-dione
PubChem CID11336418
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(5R,8S)-2-methoxy-3,8-dimethyl-5-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-5,6,7,8-tetrahydronaphthalene-1,4-dione
SMILESC=C(C)/C=C/C[C@H](C)[C@H]1CC[C@H](C)C2=C1C(=O)C(C)=C(OC)C2=O
InChIInChI=1S/C21H28O3/c1-12(2)8-7-9-13(3)16-11-10-14(4)17-18(16)19(22)15(5)21(24-6)20(17)23/h7-8,13-14,16H,1,9-11H2,2-6H3/b8-7+/t13-,14-,16+/m0/s1
InChIKeyKSDPIOPGEKTIFE-LERLDDTHSA-N
XLogP4.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,8S)-2-methoxy-3,8-dimethyl-5-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-5,6,7,8-tetrahydronaphthalene-1,4-dione?
The IUPAC name of (5R,8S)-2-methoxy-3,8-dimethyl-5-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-5,6,7,8-tetrahydronaphthalene-1,4-dione (CID 11336418) is (5R,8S)-2-methoxy-3,8-dimethyl-5-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-5,6,7,8-tetrahydronaphthalene-1,4-dione.
What is the SMILES notation for (5R,8S)-2-methoxy-3,8-dimethyl-5-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-5,6,7,8-tetrahydronaphthalene-1,4-dione?
The canonical SMILES for (5R,8S)-2-methoxy-3,8-dimethyl-5-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-5,6,7,8-tetrahydronaphthalene-1,4-dione is C=C(C)/C=C/C[C@H](C)[C@H]1CC[C@H](C)C2=C1C(=O)C(C)=C(OC)C2=O.
What is the InChIKey of (5R,8S)-2-methoxy-3,8-dimethyl-5-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-5,6,7,8-tetrahydronaphthalene-1,4-dione?
The InChIKey is KSDPIOPGEKTIFE-LERLDDTHSA-N. The full InChI is InChI=1S/C21H28O3/c1-12(2)8-7-9-13(3)16-11-10-14(4)17-18(16)19(22)15(5)21(24-6)20(17)23/h7-8,13-14,16H,1,9-11H2,2-6H3/b8-7+/t13-,14-,16+/m0/s1.
What are the key properties of (5R,8S)-2-methoxy-3,8-dimethyl-5-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-5,6,7,8-tetrahydronaphthalene-1,4-dione?
(5R,8S)-2-methoxy-3,8-dimethyl-5-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-5,6,7,8-tetrahydronaphthalene-1,4-dione has a molecular weight of 328.45 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-2-methoxy-3,8-dimethyl-5-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-5,6,7,8-tetrahydronaphthalene-1,4-dione is sourced from PubChem (CID 11336418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).