3-[(E)-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione

C22H30O4 — CID 23424796

IUPAC3-[(E)-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(O)=C(/C=C2\[C@@H](C)CC[C@H]3C(C)(C)CCC[C@]23C)C1=O
InChIInChI=1S/C22H30O4/c1-13-7-8-18-21(2,3)9-6-10-22(18,4)15(13)11-14-19(24)16(23)12-17(26-5)20(14)25/h11-13,18,24H,6-10H2,1-5H3/b15-11+/t13-,18-,22+/m0/s1
InChIKeyAPGCGKNHDQBBQT-PSOPLJNKSA-N
MW358.48 g/mol
LogP4.67
Rot. Bonds2

About 3-[(E)-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione

3-[(E)-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 23424796) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 3-[(E)-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-[(E)-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID23424796
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name3-[(E)-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(O)=C(/C=C2\[C@@H](C)CC[C@H]3C(C)(C)CCC[C@]23C)C1=O
InChIInChI=1S/C22H30O4/c1-13-7-8-18-21(2,3)9-6-10-22(18,4)15(13)11-14-19(24)16(23)12-17(26-5)20(14)25/h11-13,18,24H,6-10H2,1-5H3/b15-11+/t13-,18-,22+/m0/s1
InChIKeyAPGCGKNHDQBBQT-PSOPLJNKSA-N
XLogP4.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-[(E)-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione (CID 23424796) is 3-[(E)-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-[(E)-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-[(E)-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C(O)=C(/C=C2\[C@@H](C)CC[C@H]3C(C)(C)CCC[C@]23C)C1=O.
What is the InChIKey of 3-[(E)-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is APGCGKNHDQBBQT-PSOPLJNKSA-N. The full InChI is InChI=1S/C22H30O4/c1-13-7-8-18-21(2,3)9-6-10-22(18,4)15(13)11-14-19(24)16(23)12-17(26-5)20(14)25/h11-13,18,24H,6-10H2,1-5H3/b15-11+/t13-,18-,22+/m0/s1.
What are the key properties of 3-[(E)-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
3-[(E)-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 358.48 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 23424796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).