(4R,6R,7S)-4-(2-hydroxyethyl)-6,7,16-trimethyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-one

C20H30O3 — CID 59093349

IUPAC(4R,6R,7S)-4-(2-hydroxyethyl)-6,7,16-trimethyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-one
SMILESCc1cccc2c1C(=O)O[C@@H](CCO)C[C@@H](C)[C@@H](C)CCCC2
InChIInChI=1S/C20H30O3/c1-14-7-4-5-9-17-10-6-8-15(2)19(17)20(22)23-18(11-12-21)13-16(14)3/h6,8,10,14,16,18,21H,4-5,7,9,11-13H2,1-3H3/t14-,16+,18-/m0/s1
InChIKeyQOUYMLPWJXPTDY-LESCRADOSA-N
MW318.46 g/mol
LogP4.29
Rot. Bonds2

About (4R,6R,7S)-4-(2-hydroxyethyl)-6,7,16-trimethyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-one

(4R,6R,7S)-4-(2-hydroxyethyl)-6,7,16-trimethyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-one (PubChem CID 59093349) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (4R,6R,7S)-4-(2-hydroxyethyl)-6,7,16-trimethyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-one.

Molecular Properties

Compound Name(4R,6R,7S)-4-(2-hydroxyethyl)-6,7,16-trimethyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-one
PubChem CID59093349
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(4R,6R,7S)-4-(2-hydroxyethyl)-6,7,16-trimethyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-one
SMILESCc1cccc2c1C(=O)O[C@@H](CCO)C[C@@H](C)[C@@H](C)CCCC2
InChIInChI=1S/C20H30O3/c1-14-7-4-5-9-17-10-6-8-15(2)19(17)20(22)23-18(11-12-21)13-16(14)3/h6,8,10,14,16,18,21H,4-5,7,9,11-13H2,1-3H3/t14-,16+,18-/m0/s1
InChIKeyQOUYMLPWJXPTDY-LESCRADOSA-N
XLogP4.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R,6R,7S)-4-(2-hydroxyethyl)-6,7,16-trimethyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-one with MolForge

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Related Compounds

(4R)-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8-dione
CID 5275914
2-(8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)ethanamine
CID 83829383
methyl 8-methyl-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 12778765
8-hydroxy-4,16,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one
CID 90864112
fluoromethane;4,6,7,16-tetramethyl-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-2-one;8,12,16-trimethyl-11,18-dioxatricyclo[12.3.1.04,9]octadeca-4,6,8-trien-10-one
CID 160796036
prop-2-enyl (E)-4-[(4S,6R,7S,9E)-6,7,16-trimethyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-4-yl]but-2-enoate
CID 59093298
2-(8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)propan-1-ol
CID 105456735
2-[(2S)-3,4-dihydro-2H-chromen-2-yl]ethanol
CID 54393265
2-(2,3,3a,4,5,6-hexahydro-1H-phenalen-2-yl)ethanol
CID 19832183
2-(5-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)ethanol
CID 112546953
N-(2,6-dimethylphenyl)-2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetamide
CID 9260596
8-methyl-1,2,3,4-tetrahydronaphthalene-1-thiol
CID 153397190

Frequently Asked Questions

What is the IUPAC name of (4R,6R,7S)-4-(2-hydroxyethyl)-6,7,16-trimethyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-one?
The IUPAC name of (4R,6R,7S)-4-(2-hydroxyethyl)-6,7,16-trimethyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-one (CID 59093349) is (4R,6R,7S)-4-(2-hydroxyethyl)-6,7,16-trimethyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-one.
What is the SMILES notation for (4R,6R,7S)-4-(2-hydroxyethyl)-6,7,16-trimethyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-one?
The canonical SMILES for (4R,6R,7S)-4-(2-hydroxyethyl)-6,7,16-trimethyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-one is Cc1cccc2c1C(=O)O[C@@H](CCO)C[C@@H](C)[C@@H](C)CCCC2.
What is the InChIKey of (4R,6R,7S)-4-(2-hydroxyethyl)-6,7,16-trimethyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-one?
The InChIKey is QOUYMLPWJXPTDY-LESCRADOSA-N. The full InChI is InChI=1S/C20H30O3/c1-14-7-4-5-9-17-10-6-8-15(2)19(17)20(22)23-18(11-12-21)13-16(14)3/h6,8,10,14,16,18,21H,4-5,7,9,11-13H2,1-3H3/t14-,16+,18-/m0/s1.
What are the key properties of (4R,6R,7S)-4-(2-hydroxyethyl)-6,7,16-trimethyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-one?
(4R,6R,7S)-4-(2-hydroxyethyl)-6,7,16-trimethyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-one has a molecular weight of 318.46 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R,7S)-4-(2-hydroxyethyl)-6,7,16-trimethyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-one is sourced from PubChem (CID 59093349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).