(1S,3aS,9R,9aS)-1-hydroxy-4-[(2R)-2-hydroxy-4-methylpent-3-enoyl]-9-methoxy-1,4-dimethyl-3,3a,9,9a-tetrahydro-2H-cyclopenta[g]naphthalene-5,8-dione

C22H28O6 — CID 134944093

IUPAC(1S,3aS,9R,9aS)-1-hydroxy-4-[(2R)-2-hydroxy-4-methylpent-3-enoyl]-9-methoxy-1,4-dimethyl-3,3a,9,9a-tetrahydro-2H-cyclopenta[g]naphthalene-5,8-dione
SMILESCO[C@H]1C2=C(C(=O)C=CC2=O)C(C)(C(=O)[C@H](O)C=C(C)C)[C@H]2CC[C@](C)(O)[C@H]12
InChIInChI=1S/C22H28O6/c1-11(2)10-15(25)20(26)22(4)12-8-9-21(3,27)17(12)19(28-5)16-13(23)6-7-14(24)18(16)22/h6-7,10,12,15,17,19,25,27H,8-9H2,1-5H3/t12-,15+,17-,19-,21-,22?/m0/s1
InChIKeyYSUUORLSDSFOTP-SDJOYBISSA-N
MW388.46 g/mol
LogP1.70
Rot. Bonds4

About (1S,3aS,9R,9aS)-1-hydroxy-4-[(2R)-2-hydroxy-4-methylpent-3-enoyl]-9-methoxy-1,4-dimethyl-3,3a,9,9a-tetrahydro-2H-cyclopenta[g]naphthalene-5,8-dione

(1S,3aS,9R,9aS)-1-hydroxy-4-[(2R)-2-hydroxy-4-methylpent-3-enoyl]-9-methoxy-1,4-dimethyl-3,3a,9,9a-tetrahydro-2H-cyclopenta[g]naphthalene-5,8-dione (PubChem CID 134944093) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is (1S,3aS,9R,9aS)-1-hydroxy-4-[(2R)-2-hydroxy-4-methylpent-3-enoyl]-9-methoxy-1,4-dimethyl-3,3a,9,9a-tetrahydro-2H-cyclopenta[g]naphthalene-5,8-dione.

Molecular Properties

Compound Name(1S,3aS,9R,9aS)-1-hydroxy-4-[(2R)-2-hydroxy-4-methylpent-3-enoyl]-9-methoxy-1,4-dimethyl-3,3a,9,9a-tetrahydro-2H-cyclopenta[g]naphthalene-5,8-dione
PubChem CID134944093
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name(1S,3aS,9R,9aS)-1-hydroxy-4-[(2R)-2-hydroxy-4-methylpent-3-enoyl]-9-methoxy-1,4-dimethyl-3,3a,9,9a-tetrahydro-2H-cyclopenta[g]naphthalene-5,8-dione
SMILESCO[C@H]1C2=C(C(=O)C=CC2=O)C(C)(C(=O)[C@H](O)C=C(C)C)[C@H]2CC[C@](C)(O)[C@H]12
InChIInChI=1S/C22H28O6/c1-11(2)10-15(25)20(26)22(4)12-8-9-21(3,27)17(12)19(28-5)16-13(23)6-7-14(24)18(16)22/h6-7,10,12,15,17,19,25,27H,8-9H2,1-5H3/t12-,15+,17-,19-,21-,22?/m0/s1
InChIKeyYSUUORLSDSFOTP-SDJOYBISSA-N
XLogP1.70
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,9R,9aS)-1-hydroxy-4-[(2R)-2-hydroxy-4-methylpent-3-enoyl]-9-methoxy-1,4-dimethyl-3,3a,9,9a-tetrahydro-2H-cyclopenta[g]naphthalene-5,8-dione?
The IUPAC name of (1S,3aS,9R,9aS)-1-hydroxy-4-[(2R)-2-hydroxy-4-methylpent-3-enoyl]-9-methoxy-1,4-dimethyl-3,3a,9,9a-tetrahydro-2H-cyclopenta[g]naphthalene-5,8-dione (CID 134944093) is (1S,3aS,9R,9aS)-1-hydroxy-4-[(2R)-2-hydroxy-4-methylpent-3-enoyl]-9-methoxy-1,4-dimethyl-3,3a,9,9a-tetrahydro-2H-cyclopenta[g]naphthalene-5,8-dione.
What is the SMILES notation for (1S,3aS,9R,9aS)-1-hydroxy-4-[(2R)-2-hydroxy-4-methylpent-3-enoyl]-9-methoxy-1,4-dimethyl-3,3a,9,9a-tetrahydro-2H-cyclopenta[g]naphthalene-5,8-dione?
The canonical SMILES for (1S,3aS,9R,9aS)-1-hydroxy-4-[(2R)-2-hydroxy-4-methylpent-3-enoyl]-9-methoxy-1,4-dimethyl-3,3a,9,9a-tetrahydro-2H-cyclopenta[g]naphthalene-5,8-dione is CO[C@H]1C2=C(C(=O)C=CC2=O)C(C)(C(=O)[C@H](O)C=C(C)C)[C@H]2CC[C@](C)(O)[C@H]12.
What is the InChIKey of (1S,3aS,9R,9aS)-1-hydroxy-4-[(2R)-2-hydroxy-4-methylpent-3-enoyl]-9-methoxy-1,4-dimethyl-3,3a,9,9a-tetrahydro-2H-cyclopenta[g]naphthalene-5,8-dione?
The InChIKey is YSUUORLSDSFOTP-SDJOYBISSA-N. The full InChI is InChI=1S/C22H28O6/c1-11(2)10-15(25)20(26)22(4)12-8-9-21(3,27)17(12)19(28-5)16-13(23)6-7-14(24)18(16)22/h6-7,10,12,15,17,19,25,27H,8-9H2,1-5H3/t12-,15+,17-,19-,21-,22?/m0/s1.
What are the key properties of (1S,3aS,9R,9aS)-1-hydroxy-4-[(2R)-2-hydroxy-4-methylpent-3-enoyl]-9-methoxy-1,4-dimethyl-3,3a,9,9a-tetrahydro-2H-cyclopenta[g]naphthalene-5,8-dione?
(1S,3aS,9R,9aS)-1-hydroxy-4-[(2R)-2-hydroxy-4-methylpent-3-enoyl]-9-methoxy-1,4-dimethyl-3,3a,9,9a-tetrahydro-2H-cyclopenta[g]naphthalene-5,8-dione has a molecular weight of 388.46 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,9R,9aS)-1-hydroxy-4-[(2R)-2-hydroxy-4-methylpent-3-enoyl]-9-methoxy-1,4-dimethyl-3,3a,9,9a-tetrahydro-2H-cyclopenta[g]naphthalene-5,8-dione is sourced from PubChem (CID 134944093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).