[(1S,2R,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylpropanoate

C19H30O4 — CID 101029340

IUPAC[(1S,2R,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylpropanoate
SMILESCC(C)=C1C[C@@H]2[C@](C)(CC[C@@H](OC(=O)C(C)C)[C@@]2(C)O)CC1=O
InChIInChI=1S/C19H30O4/c1-11(2)13-9-15-18(5,10-14(13)20)8-7-16(19(15,6)22)23-17(21)12(3)4/h12,15-16,22H,7-10H2,1-6H3/t15-,16-,18-,19+/m1/s1
InChIKeyKSKDYHFBFHZPQV-RWQQGDIJSA-N
MW322.45 g/mol
LogP3.42
Rot. Bonds2

About [(1S,2R,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylpropanoate

[(1S,2R,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylpropanoate (PubChem CID 101029340) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is [(1S,2R,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1S,2R,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylpropanoate
PubChem CID101029340
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name[(1S,2R,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylpropanoate
SMILESCC(C)=C1C[C@@H]2[C@](C)(CC[C@@H](OC(=O)C(C)C)[C@@]2(C)O)CC1=O
InChIInChI=1S/C19H30O4/c1-11(2)13-9-15-18(5,10-14(13)20)8-7-16(19(15,6)22)23-17(21)12(3)4/h12,15-16,22H,7-10H2,1-6H3/t15-,16-,18-,19+/m1/s1
InChIKeyKSKDYHFBFHZPQV-RWQQGDIJSA-N
XLogP3.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2R,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylpropanoate with MolForge

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Related Compounds

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CID 11375180
NCGC00180384-03_C22H32O6_(1S,2R,4aR,8aR)-1-Acetoxy-7-isopropylidene-1,4a-dimethyl-6-oxodecahydro-2-naphthalenyl 2,3-dimethyl-2-oxiranecarboxylate
CID 14414238
[(1S,2R,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 3-acetyloxy-2-hydroxy-2-methylbutanoate
CID 45359858
methyl 2-[(4aS,4bS,5S,8aR,9S,10R,10aR)-5,9,10-triacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9,10,10a-octahydrophenanthren-2-yl]acetate
CID 71725619
Alisol C Monoacetate [M+H]+
CID 14036812
acetic acid [(1S)-1-hydroxy-1,10a,12a-trimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydrochrysen-2-yl] ester
CID 24747150
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[(1S,2R,4aS,8S,8aR)-5-(3,5-dihydroxy-3-methylpentyl)-2,8-dihydroxy-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate
CID 122187008
[(1S,2R,4aS,8S,8aR)-5-(3,5-dihydroxy-3-methylpentyl)-8-hydroxy-1-(hydroxymethyl)-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl] acetate
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[(1R,2S,4aR,8aR)-7-(2-hydroperoxypropan-2-yl)-1-hydroxy-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 14805273
[(1S,2R,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 102090500

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylpropanoate?
The IUPAC name of [(1S,2R,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylpropanoate (CID 101029340) is [(1S,2R,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylpropanoate.
What is the SMILES notation for [(1S,2R,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylpropanoate?
The canonical SMILES for [(1S,2R,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylpropanoate is CC(C)=C1C[C@@H]2[C@](C)(CC[C@@H](OC(=O)C(C)C)[C@@]2(C)O)CC1=O.
What is the InChIKey of [(1S,2R,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylpropanoate?
The InChIKey is KSKDYHFBFHZPQV-RWQQGDIJSA-N. The full InChI is InChI=1S/C19H30O4/c1-11(2)13-9-15-18(5,10-14(13)20)8-7-16(19(15,6)22)23-17(21)12(3)4/h12,15-16,22H,7-10H2,1-6H3/t15-,16-,18-,19+/m1/s1.
What are the key properties of [(1S,2R,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylpropanoate?
[(1S,2R,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylpropanoate has a molecular weight of 322.45 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylpropanoate is sourced from PubChem (CID 101029340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).