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

C22H28O6 — CID 102265126

IUPAC(1S,3aS,4R,9aR)-1-hydroxy-4-(2-hydroxy-4-methylpent-3-enoyl)-4a-methoxy-1,4-dimethyl-2,3,3a,9a-tetrahydrocyclopenta[g]naphthalene-5,8-dione
SMILESCOC12C(=O)C=CC(=O)C1=C[C@@H]1[C@H](CC[C@]1(C)O)[C@@]2(C)C(=O)C(O)C=C(C)C
InChIInChI=1S/C22H28O6/c1-12(2)10-17(24)19(26)21(4)13-8-9-20(3,27)14(13)11-15-16(23)6-7-18(25)22(15,21)28-5/h6-7,10-11,13-14,17,24,27H,8-9H2,1-5H3/t13-,14+,17?,20-,21-,22?/m0/s1
InChIKeyPZPFIOHESGPJLO-OJIYAYJCSA-N
MW388.46 g/mol
LogP1.70
Rot. Bonds4

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

(1S,3aS,4R,9aR)-1-hydroxy-4-(2-hydroxy-4-methylpent-3-enoyl)-4a-methoxy-1,4-dimethyl-2,3,3a,9a-tetrahydrocyclopenta[g]naphthalene-5,8-dione (PubChem CID 102265126) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is (1S,3aS,4R,9aR)-1-hydroxy-4-(2-hydroxy-4-methylpent-3-enoyl)-4a-methoxy-1,4-dimethyl-2,3,3a,9a-tetrahydrocyclopenta[g]naphthalene-5,8-dione.

Molecular Properties

Compound Name(1S,3aS,4R,9aR)-1-hydroxy-4-(2-hydroxy-4-methylpent-3-enoyl)-4a-methoxy-1,4-dimethyl-2,3,3a,9a-tetrahydrocyclopenta[g]naphthalene-5,8-dione
PubChem CID102265126
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name(1S,3aS,4R,9aR)-1-hydroxy-4-(2-hydroxy-4-methylpent-3-enoyl)-4a-methoxy-1,4-dimethyl-2,3,3a,9a-tetrahydrocyclopenta[g]naphthalene-5,8-dione
SMILESCOC12C(=O)C=CC(=O)C1=C[C@@H]1[C@H](CC[C@]1(C)O)[C@@]2(C)C(=O)C(O)C=C(C)C
InChIInChI=1S/C22H28O6/c1-12(2)10-17(24)19(26)21(4)13-8-9-20(3,27)14(13)11-15-16(23)6-7-18(25)22(15,21)28-5/h6-7,10-11,13-14,17,24,27H,8-9H2,1-5H3/t13-,14+,17?,20-,21-,22?/m0/s1
InChIKeyPZPFIOHESGPJLO-OJIYAYJCSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,4R,9aR)-1-hydroxy-4-(2-hydroxy-4-methylpent-3-enoyl)-4a-methoxy-1,4-dimethyl-2,3,3a,9a-tetrahydrocyclopenta[g]naphthalene-5,8-dione?
The IUPAC name of (1S,3aS,4R,9aR)-1-hydroxy-4-(2-hydroxy-4-methylpent-3-enoyl)-4a-methoxy-1,4-dimethyl-2,3,3a,9a-tetrahydrocyclopenta[g]naphthalene-5,8-dione (CID 102265126) is (1S,3aS,4R,9aR)-1-hydroxy-4-(2-hydroxy-4-methylpent-3-enoyl)-4a-methoxy-1,4-dimethyl-2,3,3a,9a-tetrahydrocyclopenta[g]naphthalene-5,8-dione.
What is the SMILES notation for (1S,3aS,4R,9aR)-1-hydroxy-4-(2-hydroxy-4-methylpent-3-enoyl)-4a-methoxy-1,4-dimethyl-2,3,3a,9a-tetrahydrocyclopenta[g]naphthalene-5,8-dione?
The canonical SMILES for (1S,3aS,4R,9aR)-1-hydroxy-4-(2-hydroxy-4-methylpent-3-enoyl)-4a-methoxy-1,4-dimethyl-2,3,3a,9a-tetrahydrocyclopenta[g]naphthalene-5,8-dione is COC12C(=O)C=CC(=O)C1=C[C@@H]1[C@H](CC[C@]1(C)O)[C@@]2(C)C(=O)C(O)C=C(C)C.
What is the InChIKey of (1S,3aS,4R,9aR)-1-hydroxy-4-(2-hydroxy-4-methylpent-3-enoyl)-4a-methoxy-1,4-dimethyl-2,3,3a,9a-tetrahydrocyclopenta[g]naphthalene-5,8-dione?
The InChIKey is PZPFIOHESGPJLO-OJIYAYJCSA-N. The full InChI is InChI=1S/C22H28O6/c1-12(2)10-17(24)19(26)21(4)13-8-9-20(3,27)14(13)11-15-16(23)6-7-18(25)22(15,21)28-5/h6-7,10-11,13-14,17,24,27H,8-9H2,1-5H3/t13-,14+,17?,20-,21-,22?/m0/s1.
What are the key properties of (1S,3aS,4R,9aR)-1-hydroxy-4-(2-hydroxy-4-methylpent-3-enoyl)-4a-methoxy-1,4-dimethyl-2,3,3a,9a-tetrahydrocyclopenta[g]naphthalene-5,8-dione?
(1S,3aS,4R,9aR)-1-hydroxy-4-(2-hydroxy-4-methylpent-3-enoyl)-4a-methoxy-1,4-dimethyl-2,3,3a,9a-tetrahydrocyclopenta[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,4R,9aR)-1-hydroxy-4-(2-hydroxy-4-methylpent-3-enoyl)-4a-methoxy-1,4-dimethyl-2,3,3a,9a-tetrahydrocyclopenta[g]naphthalene-5,8-dione is sourced from PubChem (CID 102265126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).