methyl 2-[(1aR,2R,4aS,7R,8aS)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]prop-2-enoate

C16H24O4 — CID 14355622

IUPACmethyl 2-[(1aR,2R,4aS,7R,8aS)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CC[C@@H](O)[C@@]3(C)O[C@@]23C1
InChIInChI=1S/C16H24O4/c1-10(13(18)19-4)11-5-7-14(2)8-6-12(17)15(3)16(14,9-11)20-15/h11-12,17H,1,5-9H2,2-4H3/t11-,12-,14+,15-,16+/m1/s1
InChIKeyNZCVMFIKNZPFSQ-DEDQRHPVSA-N
MW280.36 g/mol
LogP2.20
Rot. Bonds2

About methyl 2-[(1aR,2R,4aS,7R,8aS)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]prop-2-enoate

methyl 2-[(1aR,2R,4aS,7R,8aS)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]prop-2-enoate (PubChem CID 14355622) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl 2-[(1aR,2R,4aS,7R,8aS)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(1aR,2R,4aS,7R,8aS)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]prop-2-enoate
PubChem CID14355622
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl 2-[(1aR,2R,4aS,7R,8aS)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CC[C@@H](O)[C@@]3(C)O[C@@]23C1
InChIInChI=1S/C16H24O4/c1-10(13(18)19-4)11-5-7-14(2)8-6-12(17)15(3)16(14,9-11)20-15/h11-12,17H,1,5-9H2,2-4H3/t11-,12-,14+,15-,16+/m1/s1
InChIKeyNZCVMFIKNZPFSQ-DEDQRHPVSA-N
XLogP2.20
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1aR,2R,4aS,7R,8aS)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(1aR,2R,4aS,7R,8aS)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]prop-2-enoate (CID 14355622) is methyl 2-[(1aR,2R,4aS,7R,8aS)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(1aR,2R,4aS,7R,8aS)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(1aR,2R,4aS,7R,8aS)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CC[C@@H](O)[C@@]3(C)O[C@@]23C1.
What is the InChIKey of methyl 2-[(1aR,2R,4aS,7R,8aS)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]prop-2-enoate?
The InChIKey is NZCVMFIKNZPFSQ-DEDQRHPVSA-N. The full InChI is InChI=1S/C16H24O4/c1-10(13(18)19-4)11-5-7-14(2)8-6-12(17)15(3)16(14,9-11)20-15/h11-12,17H,1,5-9H2,2-4H3/t11-,12-,14+,15-,16+/m1/s1.
What are the key properties of methyl 2-[(1aR,2R,4aS,7R,8aS)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]prop-2-enoate?
methyl 2-[(1aR,2R,4aS,7R,8aS)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]prop-2-enoate has a molecular weight of 280.36 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1aR,2R,4aS,7R,8aS)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]prop-2-enoate is sourced from PubChem (CID 14355622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).