[(1aR,4S,4aS,5R,8aS)-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] 2-[[(1R)-1-hydroxyethoxy]methyl]prop-2-enoate

C18H28O5 — CID 163013449

IUPAC[(1aR,4S,4aS,5R,8aS)-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] 2-[[(1R)-1-hydroxyethoxy]methyl]prop-2-enoate
SMILESC=C(CO[C@H](C)O)C(=O)O[C@@H]1CCC[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C
InChIInChI=1S/C18H28O5/c1-11(10-21-13(3)19)16(20)22-14-6-5-9-18-15(23-18)8-7-12(2)17(14,18)4/h12-15,19H,1,5-10H2,2-4H3/t12-,13+,14+,15+,17-,18+/m0/s1
InChIKeyRCTQFLCBSIZFRT-UPUBNRDVSA-N
MW324.42 g/mol
LogP2.57
Rot. Bonds5

About [(1aR,4S,4aS,5R,8aS)-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] 2-[[(1R)-1-hydroxyethoxy]methyl]prop-2-enoate

[(1aR,4S,4aS,5R,8aS)-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] 2-[[(1R)-1-hydroxyethoxy]methyl]prop-2-enoate (PubChem CID 163013449) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is [(1aR,4S,4aS,5R,8aS)-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] 2-[[(1R)-1-hydroxyethoxy]methyl]prop-2-enoate.

Molecular Properties

Compound Name[(1aR,4S,4aS,5R,8aS)-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] 2-[[(1R)-1-hydroxyethoxy]methyl]prop-2-enoate
PubChem CID163013449
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name[(1aR,4S,4aS,5R,8aS)-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] 2-[[(1R)-1-hydroxyethoxy]methyl]prop-2-enoate
SMILESC=C(CO[C@H](C)O)C(=O)O[C@@H]1CCC[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C
InChIInChI=1S/C18H28O5/c1-11(10-21-13(3)19)16(20)22-14-6-5-9-18-15(23-18)8-7-12(2)17(14,18)4/h12-15,19H,1,5-10H2,2-4H3/t12-,13+,14+,15+,17-,18+/m0/s1
InChIKeyRCTQFLCBSIZFRT-UPUBNRDVSA-N
XLogP2.57
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1aR,4S,4aS,5R,8aS)-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] 2-[[(1R)-1-hydroxyethoxy]methyl]prop-2-enoate with MolForge

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Related Compounds

(5-acetyl-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-6-yl) acetate
CID 74051498
1-[(1aS,4S,4aS,5R,6R,8aR)-6-hydroxy-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl]ethanone
CID 5326390
(1aS,4S,4aS,8aR)-5-acetyl-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one
CID 23425386
[(1aR,4aS,5R,8aS)-4a-methyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] benzoate
CID 11403441
(1S,3R,6S,7S)-6,7,9,9-tetramethyl-2-oxatetracyclo[5.5.0.01,3.08,10]dodecane
CID 22832144
(4,4a-dimethyl-6-prop-1-en-2-yl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-7-yl) 2-methylbut-2-enoate
CID 163010320
[(1S,3S,8S,9S,10S,13R)-3-ethoxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-8-yl] 2-methylprop-2-enoate
CID 177440655
(3-ethoxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-8-yl) 2-methylprop-2-enoate
CID 162998475
[(4S,4aS,5S,8R,8aS)-8,8a-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate
CID 162861283
(3,3-dimethylcyclohexyl) 2-methylidenebutanoate
CID 156770846
(1,3-dimethylcyclohexyl) 2-methylidenebutanoate
CID 156770864
[(1S,2R,6S,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] acetate
CID 15227205

Frequently Asked Questions

What is the IUPAC name of [(1aR,4S,4aS,5R,8aS)-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] 2-[[(1R)-1-hydroxyethoxy]methyl]prop-2-enoate?
The IUPAC name of [(1aR,4S,4aS,5R,8aS)-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] 2-[[(1R)-1-hydroxyethoxy]methyl]prop-2-enoate (CID 163013449) is [(1aR,4S,4aS,5R,8aS)-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] 2-[[(1R)-1-hydroxyethoxy]methyl]prop-2-enoate.
What is the SMILES notation for [(1aR,4S,4aS,5R,8aS)-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] 2-[[(1R)-1-hydroxyethoxy]methyl]prop-2-enoate?
The canonical SMILES for [(1aR,4S,4aS,5R,8aS)-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] 2-[[(1R)-1-hydroxyethoxy]methyl]prop-2-enoate is C=C(CO[C@H](C)O)C(=O)O[C@@H]1CCC[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C.
What is the InChIKey of [(1aR,4S,4aS,5R,8aS)-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] 2-[[(1R)-1-hydroxyethoxy]methyl]prop-2-enoate?
The InChIKey is RCTQFLCBSIZFRT-UPUBNRDVSA-N. The full InChI is InChI=1S/C18H28O5/c1-11(10-21-13(3)19)16(20)22-14-6-5-9-18-15(23-18)8-7-12(2)17(14,18)4/h12-15,19H,1,5-10H2,2-4H3/t12-,13+,14+,15+,17-,18+/m0/s1.
What are the key properties of [(1aR,4S,4aS,5R,8aS)-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] 2-[[(1R)-1-hydroxyethoxy]methyl]prop-2-enoate?
[(1aR,4S,4aS,5R,8aS)-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] 2-[[(1R)-1-hydroxyethoxy]methyl]prop-2-enoate has a molecular weight of 324.42 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1aR,4S,4aS,5R,8aS)-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] 2-[[(1R)-1-hydroxyethoxy]methyl]prop-2-enoate is sourced from PubChem (CID 163013449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).