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

C21H26O6 — CID 164668581

IUPAC(1S,9S)-1,9-dihydroxy-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(=O)C=CC2=O)C(O)C2C1CC[C@]2(C)O
InChIInChI=1S/C21H26O6/c1-10(2)9-14(24)19(26)21(4)11-7-8-20(3,27)16(11)18(25)15-12(22)5-6-13(23)17(15)21/h5-6,9,11,14,16,18,24-25,27H,7-8H2,1-4H3/t11?,14-,16?,18?,20-,21?/m0/s1
InChIKeyMYBKFRSLRFZUSC-FTIPLAGJSA-N
MW374.43 g/mol
LogP1.05
Rot. Bonds3

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

(1S,9S)-1,9-dihydroxy-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 164668581) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is (1S,9S)-1,9-dihydroxy-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,9S)-1,9-dihydroxy-4-[(2S)-2-hydroxy-4-methylpent-3-enoyl]-1,4-dimethyl-3,3a,9,9a-tetrahydro-2H-cyclopenta[g]naphthalene-5,8-dione
PubChem CID164668581
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name(1S,9S)-1,9-dihydroxy-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(=O)C=CC2=O)C(O)C2C1CC[C@]2(C)O
InChIInChI=1S/C21H26O6/c1-10(2)9-14(24)19(26)21(4)11-7-8-20(3,27)16(11)18(25)15-12(22)5-6-13(23)17(15)21/h5-6,9,11,14,16,18,24-25,27H,7-8H2,1-4H3/t11?,14-,16?,18?,20-,21?/m0/s1
InChIKeyMYBKFRSLRFZUSC-FTIPLAGJSA-N
XLogP1.05
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 51.05
H-Bond Donors ≤ 53
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,9S)-1,9-dihydroxy-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,9S)-1,9-dihydroxy-4-[(2S)-2-hydroxy-4-methylpent-3-enoyl]-1,4-dimethyl-3,3a,9,9a-tetrahydro-2H-cyclopenta[g]naphthalene-5,8-dione (CID 164668581) is (1S,9S)-1,9-dihydroxy-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,9S)-1,9-dihydroxy-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,9S)-1,9-dihydroxy-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(=O)C=CC2=O)C(O)C2C1CC[C@]2(C)O.
What is the InChIKey of (1S,9S)-1,9-dihydroxy-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 MYBKFRSLRFZUSC-FTIPLAGJSA-N. The full InChI is InChI=1S/C21H26O6/c1-10(2)9-14(24)19(26)21(4)11-7-8-20(3,27)16(11)18(25)15-12(22)5-6-13(23)17(15)21/h5-6,9,11,14,16,18,24-25,27H,7-8H2,1-4H3/t11?,14-,16?,18?,20-,21?/m0/s1.
What are the key properties of (1S,9S)-1,9-dihydroxy-4-[(2S)-2-hydroxy-4-methylpent-3-enoyl]-1,4-dimethyl-3,3a,9,9a-tetrahydro-2H-cyclopenta[g]naphthalene-5,8-dione?
(1S,9S)-1,9-dihydroxy-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 374.43 g/mol, XLogP of 1.05, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-1,9-dihydroxy-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 164668581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).