2-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-3-hydroxycyclohexa-2,5-diene-1,4-dione

C21H28O3 — CID 11716891

IUPAC2-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-3-hydroxycyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC1=C(O)C(=O)C=CC1=O
InChIInChI=1S/C21H28O3/c1-13-6-9-18-20(2,3)10-5-11-21(18,4)15(13)12-14-16(22)7-8-17(23)19(14)24/h6-8,15,18,24H,5,9-12H2,1-4H3/t15-,18-,21+/m0/s1
InChIKeyBTWPUBRFEZFSGY-UQASEVPWSA-N
MW328.45 g/mol
LogP4.70
Rot. Bonds2

About 2-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-3-hydroxycyclohexa-2,5-diene-1,4-dione

2-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-3-hydroxycyclohexa-2,5-diene-1,4-dione (PubChem CID 11716891) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is 2-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-3-hydroxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-3-hydroxycyclohexa-2,5-diene-1,4-dione
PubChem CID11716891
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name2-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-3-hydroxycyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC1=C(O)C(=O)C=CC1=O
InChIInChI=1S/C21H28O3/c1-13-6-9-18-20(2,3)10-5-11-21(18,4)15(13)12-14-16(22)7-8-17(23)19(14)24/h6-8,15,18,24H,5,9-12H2,1-4H3/t15-,18-,21+/m0/s1
InChIKeyBTWPUBRFEZFSGY-UQASEVPWSA-N
XLogP4.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-3-hydroxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-3-hydroxycyclohexa-2,5-diene-1,4-dione (CID 11716891) is 2-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-3-hydroxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-3-hydroxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-3-hydroxycyclohexa-2,5-diene-1,4-dione is CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC1=C(O)C(=O)C=CC1=O.
What is the InChIKey of 2-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-3-hydroxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is BTWPUBRFEZFSGY-UQASEVPWSA-N. The full InChI is InChI=1S/C21H28O3/c1-13-6-9-18-20(2,3)10-5-11-21(18,4)15(13)12-14-16(22)7-8-17(23)19(14)24/h6-8,15,18,24H,5,9-12H2,1-4H3/t15-,18-,21+/m0/s1.
What are the key properties of 2-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-3-hydroxycyclohexa-2,5-diene-1,4-dione?
2-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-3-hydroxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 328.45 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-3-hydroxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11716891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).