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

C21H26O5 — CID 164668583

IUPAC(1S,9aR)-1-hydroxy-4-[(2S)-2-hydroxy-4-methylpent-3-enoyl]-1,4-dimethyl-3,3a,9,9a-tetrahydro-2H-cyclopenta[g]naphthalene-5,8-dione
SMILESCC(C)=C[C@H](O)C(=O)C1(C)C2=C(C[C@@H]3C1CC[C@]3(C)O)C(=O)C=CC2=O
InChIInChI=1S/C21H26O5/c1-11(2)9-17(24)19(25)21(4)13-7-8-20(3,26)14(13)10-12-15(22)5-6-16(23)18(12)21/h5-6,9,13-14,17,24,26H,7-8,10H2,1-4H3/t13?,14-,17+,20+,21?/m1/s1
InChIKeyNNNSDFSKMCEKPH-KJTQNSENSA-N
MW358.43 g/mol
LogP2.07
Rot. Bonds3

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

(1S,9aR)-1-hydroxy-4-[(2S)-2-hydroxy-4-methylpent-3-enoyl]-1,4-dimethyl-3,3a,9,9a-tetrahydro-2H-cyclopenta[g]naphthalene-5,8-dione (PubChem CID 164668583) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is (1S,9aR)-1-hydroxy-4-[(2S)-2-hydroxy-4-methylpent-3-enoyl]-1,4-dimethyl-3,3a,9,9a-tetrahydro-2H-cyclopenta[g]naphthalene-5,8-dione.

Molecular Properties

Compound Name(1S,9aR)-1-hydroxy-4-[(2S)-2-hydroxy-4-methylpent-3-enoyl]-1,4-dimethyl-3,3a,9,9a-tetrahydro-2H-cyclopenta[g]naphthalene-5,8-dione
PubChem CID164668583
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name(1S,9aR)-1-hydroxy-4-[(2S)-2-hydroxy-4-methylpent-3-enoyl]-1,4-dimethyl-3,3a,9,9a-tetrahydro-2H-cyclopenta[g]naphthalene-5,8-dione
SMILESCC(C)=C[C@H](O)C(=O)C1(C)C2=C(C[C@@H]3C1CC[C@]3(C)O)C(=O)C=CC2=O
InChIInChI=1S/C21H26O5/c1-11(2)9-17(24)19(25)21(4)13-7-8-20(3,26)14(13)10-12-15(22)5-6-16(23)18(12)21/h5-6,9,13-14,17,24,26H,7-8,10H2,1-4H3/t13?,14-,17+,20+,21?/m1/s1
InChIKeyNNNSDFSKMCEKPH-KJTQNSENSA-N
XLogP2.07
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 52.07
H-Bond Donors ≤ 52
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,9aR)-1-hydroxy-4-[(2S)-2-hydroxy-4-methylpent-3-enoyl]-1,4-dimethyl-3,3a,9,9a-tetrahydro-2H-cyclopenta[g]naphthalene-5,8-dione?
The IUPAC name of (1S,9aR)-1-hydroxy-4-[(2S)-2-hydroxy-4-methylpent-3-enoyl]-1,4-dimethyl-3,3a,9,9a-tetrahydro-2H-cyclopenta[g]naphthalene-5,8-dione (CID 164668583) is (1S,9aR)-1-hydroxy-4-[(2S)-2-hydroxy-4-methylpent-3-enoyl]-1,4-dimethyl-3,3a,9,9a-tetrahydro-2H-cyclopenta[g]naphthalene-5,8-dione.
What is the SMILES notation for (1S,9aR)-1-hydroxy-4-[(2S)-2-hydroxy-4-methylpent-3-enoyl]-1,4-dimethyl-3,3a,9,9a-tetrahydro-2H-cyclopenta[g]naphthalene-5,8-dione?
The canonical SMILES for (1S,9aR)-1-hydroxy-4-[(2S)-2-hydroxy-4-methylpent-3-enoyl]-1,4-dimethyl-3,3a,9,9a-tetrahydro-2H-cyclopenta[g]naphthalene-5,8-dione is CC(C)=C[C@H](O)C(=O)C1(C)C2=C(C[C@@H]3C1CC[C@]3(C)O)C(=O)C=CC2=O.
What is the InChIKey of (1S,9aR)-1-hydroxy-4-[(2S)-2-hydroxy-4-methylpent-3-enoyl]-1,4-dimethyl-3,3a,9,9a-tetrahydro-2H-cyclopenta[g]naphthalene-5,8-dione?
The InChIKey is NNNSDFSKMCEKPH-KJTQNSENSA-N. The full InChI is InChI=1S/C21H26O5/c1-11(2)9-17(24)19(25)21(4)13-7-8-20(3,26)14(13)10-12-15(22)5-6-16(23)18(12)21/h5-6,9,13-14,17,24,26H,7-8,10H2,1-4H3/t13?,14-,17+,20+,21?/m1/s1.
What are the key properties of (1S,9aR)-1-hydroxy-4-[(2S)-2-hydroxy-4-methylpent-3-enoyl]-1,4-dimethyl-3,3a,9,9a-tetrahydro-2H-cyclopenta[g]naphthalene-5,8-dione?
(1S,9aR)-1-hydroxy-4-[(2S)-2-hydroxy-4-methylpent-3-enoyl]-1,4-dimethyl-3,3a,9,9a-tetrahydro-2H-cyclopenta[g]naphthalene-5,8-dione has a molecular weight of 358.43 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9aR)-1-hydroxy-4-[(2S)-2-hydroxy-4-methylpent-3-enoyl]-1,4-dimethyl-3,3a,9,9a-tetrahydro-2H-cyclopenta[g]naphthalene-5,8-dione is sourced from PubChem (CID 164668583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).