methyl 2-[(3S,3aS,5R,8S,8aS)-3-acetyloxy-3a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-5-yl]prop-2-enoate

C18H28O4 — CID 163046515

IUPACmethyl 2-[(3S,3aS,5R,8S,8aS)-3-acetyloxy-3a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-5-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@@H]2CC[C@H](OC(C)=O)[C@@]2(C)C1
InChIInChI=1S/C18H28O4/c1-11-6-7-14(12(2)17(20)21-5)10-18(4)15(11)8-9-16(18)22-13(3)19/h11,14-16H,2,6-10H2,1,3-5H3/t11-,14+,15-,16-,18-/m0/s1
InChIKeyPSCUINKTRVCNJK-OZZRIEOOSA-N
MW308.42 g/mol
LogP3.50
Rot. Bonds3

About methyl 2-[(3S,3aS,5R,8S,8aS)-3-acetyloxy-3a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-5-yl]prop-2-enoate

methyl 2-[(3S,3aS,5R,8S,8aS)-3-acetyloxy-3a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-5-yl]prop-2-enoate (PubChem CID 163046515) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is methyl 2-[(3S,3aS,5R,8S,8aS)-3-acetyloxy-3a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(3S,3aS,5R,8S,8aS)-3-acetyloxy-3a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-5-yl]prop-2-enoate
PubChem CID163046515
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Namemethyl 2-[(3S,3aS,5R,8S,8aS)-3-acetyloxy-3a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-5-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@@H]2CC[C@H](OC(C)=O)[C@@]2(C)C1
InChIInChI=1S/C18H28O4/c1-11-6-7-14(12(2)17(20)21-5)10-18(4)15(11)8-9-16(18)22-13(3)19/h11,14-16H,2,6-10H2,1,3-5H3/t11-,14+,15-,16-,18-/m0/s1
InChIKeyPSCUINKTRVCNJK-OZZRIEOOSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(3S,3aS,5R,8S,8aS)-3-acetyloxy-3a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-5-yl]prop-2-enoate with MolForge

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Related Compounds

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(1S,5S,7R,8S,10R)-14-acetoxy-4-oxopseudoguai-11(13)-en-12,8-olide
CID 54671715
(3,6,9-Trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl) acetate
CID 12445011
Damsine
CID 457960
Damsin
CID 14631
[(3aS,5R,5aS,6S,8R,8aS,9aR)-5,8a-dimethyl-8-(3-methylbutanoyloxy)-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] 3-methylbutanoate
CID 164614221
[(3aS,5R,5aS,6S,8R,8aS,9aR)-5,8a-dimethyl-1-methylidene-6-(2-methylpropanoyloxy)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-8-yl] 3-methylbutanoate
CID 164623157
Incanin
CID 579191
Azuleno[6,5-b]furan-2,5-dione, decahydro-4a,8-dimethyl-3-methylene-, [3aR-(3aalpha,4abeta,7aalpha,8beta,9aalpha)]-
CID 619106

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,3aS,5R,8S,8aS)-3-acetyloxy-3a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-5-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(3S,3aS,5R,8S,8aS)-3-acetyloxy-3a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-5-yl]prop-2-enoate (CID 163046515) is methyl 2-[(3S,3aS,5R,8S,8aS)-3-acetyloxy-3a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-5-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(3S,3aS,5R,8S,8aS)-3-acetyloxy-3a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-5-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(3S,3aS,5R,8S,8aS)-3-acetyloxy-3a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-5-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@@H]2CC[C@H](OC(C)=O)[C@@]2(C)C1.
What is the InChIKey of methyl 2-[(3S,3aS,5R,8S,8aS)-3-acetyloxy-3a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-5-yl]prop-2-enoate?
The InChIKey is PSCUINKTRVCNJK-OZZRIEOOSA-N. The full InChI is InChI=1S/C18H28O4/c1-11-6-7-14(12(2)17(20)21-5)10-18(4)15(11)8-9-16(18)22-13(3)19/h11,14-16H,2,6-10H2,1,3-5H3/t11-,14+,15-,16-,18-/m0/s1.
What are the key properties of methyl 2-[(3S,3aS,5R,8S,8aS)-3-acetyloxy-3a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-5-yl]prop-2-enoate?
methyl 2-[(3S,3aS,5R,8S,8aS)-3-acetyloxy-3a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-5-yl]prop-2-enoate has a molecular weight of 308.42 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,3aS,5R,8S,8aS)-3-acetyloxy-3a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-5-yl]prop-2-enoate is sourced from PubChem (CID 163046515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).