(5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,4a,5,8-hexahydro-1H-naphthalen-2-yl) 4-(2-methylbut-2-enoyloxy)hex-2-enoate

C26H38O6 — CID 163070957

IUPAC(5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,4a,5,8-hexahydro-1H-naphthalen-2-yl) 4-(2-methylbut-2-enoyloxy)hex-2-enoate
SMILESCC=C(C)C(=O)OC(C=CC(=O)OC1CCC2C(O)C(=O)C(=C(C)C)CC2(C)C1C)CC
InChIInChI=1S/C26H38O6/c1-8-16(5)25(30)31-18(9-2)10-13-22(27)32-21-12-11-20-24(29)23(28)19(15(3)4)14-26(20,7)17(21)6/h8,10,13,17-18,20-21,24,29H,9,11-12,14H2,1-7H3
InChIKeyQJFFNTSCTSFVHA-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.46
Rot. Bonds6

About (5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,4a,5,8-hexahydro-1H-naphthalen-2-yl) 4-(2-methylbut-2-enoyloxy)hex-2-enoate

(5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,4a,5,8-hexahydro-1H-naphthalen-2-yl) 4-(2-methylbut-2-enoyloxy)hex-2-enoate (PubChem CID 163070957) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is (5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,4a,5,8-hexahydro-1H-naphthalen-2-yl) 4-(2-methylbut-2-enoyloxy)hex-2-enoate.

Molecular Properties

Compound Name(5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,4a,5,8-hexahydro-1H-naphthalen-2-yl) 4-(2-methylbut-2-enoyloxy)hex-2-enoate
PubChem CID163070957
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name(5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,4a,5,8-hexahydro-1H-naphthalen-2-yl) 4-(2-methylbut-2-enoyloxy)hex-2-enoate
SMILESCC=C(C)C(=O)OC(C=CC(=O)OC1CCC2C(O)C(=O)C(=C(C)C)CC2(C)C1C)CC
InChIInChI=1S/C26H38O6/c1-8-16(5)25(30)31-18(9-2)10-13-22(27)32-21-12-11-20-24(29)23(28)19(15(3)4)14-26(20,7)17(21)6/h8,10,13,17-18,20-21,24,29H,9,11-12,14H2,1-7H3
InChIKeyQJFFNTSCTSFVHA-UHFFFAOYSA-N
XLogP4.46
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,4a,5,8-hexahydro-1H-naphthalen-2-yl) 4-(2-methylbut-2-enoyloxy)hex-2-enoate with MolForge

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Related Compounds

[(1R,2R,4aS,5R,7S,8aR)-5-hydroxy-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,4a,5,7,8-octahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate
CID 162933118
(4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbut-2-enoate
CID 162952387
1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
CID 162987530
(2,3,4a,5-tetramethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl) 2-methylbut-2-enoate
CID 162940313
[(1S,3S,4aR,5R,6R,8aR)-4a,5-dimethyl-6-(3-methylbut-2-enoyloxy)-2-oxo-3-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl] (E)-2-methylbut-2-enoate
CID 162896498
[(1R,2R,8aR)-5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-3-methyl-4-[(Z)-2-methylbut-2-enoyl]oxybut-2-enoate
CID 162957936
[(1S,2S,8aS)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E,4S)-5-acetyloxy-4-methylpent-2-enoate
CID 162897987
(9a-methoxy-3,4a,5-trimethyl-2-oxo-1,4,5,6,7,8,8a,9-octahydrobenzo[f]indol-6-yl) 2-methylbut-2-enoate
CID 163053794
[(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-3-[(R)-methylsulfinyl]prop-2-enoate
CID 11792174
[(4S,4aR,5R,6R,8aS)-3,4a,5-trimethyl-4-(3-methylbut-2-enoyloxy)-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate
CID 163007720
[(2R,4S,4aR,8aR)-4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-2-yl] (Z)-4-sulfanylbut-2-enoate
CID 162904226
[(4S,4aR,5R,6S,8aS)-3,4a,5-trimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
CID 14414469

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,4a,5,8-hexahydro-1H-naphthalen-2-yl) 4-(2-methylbut-2-enoyloxy)hex-2-enoate?
The IUPAC name of (5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,4a,5,8-hexahydro-1H-naphthalen-2-yl) 4-(2-methylbut-2-enoyloxy)hex-2-enoate (CID 163070957) is (5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,4a,5,8-hexahydro-1H-naphthalen-2-yl) 4-(2-methylbut-2-enoyloxy)hex-2-enoate.
What is the SMILES notation for (5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,4a,5,8-hexahydro-1H-naphthalen-2-yl) 4-(2-methylbut-2-enoyloxy)hex-2-enoate?
The canonical SMILES for (5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,4a,5,8-hexahydro-1H-naphthalen-2-yl) 4-(2-methylbut-2-enoyloxy)hex-2-enoate is CC=C(C)C(=O)OC(C=CC(=O)OC1CCC2C(O)C(=O)C(=C(C)C)CC2(C)C1C)CC.
What is the InChIKey of (5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,4a,5,8-hexahydro-1H-naphthalen-2-yl) 4-(2-methylbut-2-enoyloxy)hex-2-enoate?
The InChIKey is QJFFNTSCTSFVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O6/c1-8-16(5)25(30)31-18(9-2)10-13-22(27)32-21-12-11-20-24(29)23(28)19(15(3)4)14-26(20,7)17(21)6/h8,10,13,17-18,20-21,24,29H,9,11-12,14H2,1-7H3.
What are the key properties of (5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,4a,5,8-hexahydro-1H-naphthalen-2-yl) 4-(2-methylbut-2-enoyloxy)hex-2-enoate?
(5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,4a,5,8-hexahydro-1H-naphthalen-2-yl) 4-(2-methylbut-2-enoyloxy)hex-2-enoate has a molecular weight of 446.58 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,4a,5,8-hexahydro-1H-naphthalen-2-yl) 4-(2-methylbut-2-enoyloxy)hex-2-enoate is sourced from PubChem (CID 163070957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).