1-[(1R,8aS)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-4-hydroxy-4-methylpentan-3-one

C20H28O5 — CID 162871381

IUPAC1-[(1R,8aS)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-4-hydroxy-4-methylpentan-3-one
SMILESCC1=CC=C2C=C(C(C)C)C(O)=C(O)[C@]2(O)[C@@H]1CCC(=O)C(C)(C)O
InChIInChI=1S/C20H28O5/c1-11(2)14-10-13-7-6-12(3)15(8-9-16(21)19(4,5)24)20(13,25)18(23)17(14)22/h6-7,10-11,15,22-25H,8-9H2,1-5H3/t15-,20-/m1/s1
InChIKeyPAXBRBHXWXXRQV-FOIQADDNSA-N
MW348.44 g/mol
LogP3.26
Rot. Bonds5

About 1-[(1R,8aS)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-4-hydroxy-4-methylpentan-3-one

1-[(1R,8aS)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-4-hydroxy-4-methylpentan-3-one (PubChem CID 162871381) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-[(1R,8aS)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-4-hydroxy-4-methylpentan-3-one.

Molecular Properties

Compound Name1-[(1R,8aS)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-4-hydroxy-4-methylpentan-3-one
PubChem CID162871381
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name1-[(1R,8aS)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-4-hydroxy-4-methylpentan-3-one
SMILESCC1=CC=C2C=C(C(C)C)C(O)=C(O)[C@]2(O)[C@@H]1CCC(=O)C(C)(C)O
InChIInChI=1S/C20H28O5/c1-11(2)14-10-13-7-6-12(3)15(8-9-16(21)19(4,5)24)20(13,25)18(23)17(14)22/h6-7,10-11,15,22-25H,8-9H2,1-5H3/t15-,20-/m1/s1
InChIKeyPAXBRBHXWXXRQV-FOIQADDNSA-N
XLogP3.26
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[(1R,8aS)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-4-hydroxy-4-methylpentan-3-one with MolForge

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Related Compounds

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CID 442911
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CID 72625
Cohumulone
CID 196915
3,5,6-Trihydroxy-2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one
CID 193681
3,5,6-Trihydroxy-4,6-bis(3-methyl-2-buten-1-yl)-2-(3-methyl-1-oxobutyl)-2,4-cyclohexadien-1-one
CID 549481
Npc118323
CID 44566583
(6S)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
CID 44566590
Prehumulone
CID 90473758
(6R)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
CID 25200458
(6R)-3,5,6-trihydroxy-2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 46239916
(6R)-3,5,6-trihydroxy-2-[(2R)-2-methylbutanoyl]-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 154496106
(4R)-4,5-dihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate
CID 25203320

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,8aS)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-4-hydroxy-4-methylpentan-3-one?
The IUPAC name of 1-[(1R,8aS)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-4-hydroxy-4-methylpentan-3-one (CID 162871381) is 1-[(1R,8aS)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-4-hydroxy-4-methylpentan-3-one.
What is the SMILES notation for 1-[(1R,8aS)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-4-hydroxy-4-methylpentan-3-one?
The canonical SMILES for 1-[(1R,8aS)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-4-hydroxy-4-methylpentan-3-one is CC1=CC=C2C=C(C(C)C)C(O)=C(O)[C@]2(O)[C@@H]1CCC(=O)C(C)(C)O.
What is the InChIKey of 1-[(1R,8aS)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-4-hydroxy-4-methylpentan-3-one?
The InChIKey is PAXBRBHXWXXRQV-FOIQADDNSA-N. The full InChI is InChI=1S/C20H28O5/c1-11(2)14-10-13-7-6-12(3)15(8-9-16(21)19(4,5)24)20(13,25)18(23)17(14)22/h6-7,10-11,15,22-25H,8-9H2,1-5H3/t15-,20-/m1/s1.
What are the key properties of 1-[(1R,8aS)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-4-hydroxy-4-methylpentan-3-one?
1-[(1R,8aS)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-4-hydroxy-4-methylpentan-3-one has a molecular weight of 348.44 g/mol, XLogP of 3.26, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,8aS)-7,8,8a-trihydroxy-2-methyl-6-propan-2-yl-1H-naphthalen-1-yl]-4-hydroxy-4-methylpentan-3-one is sourced from PubChem (CID 162871381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).