methyl 2-[(2S,4S,4aS,8aS)-4-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate

C18H26O4 — CID 15720103

IUPACmethyl 2-[(2S,4S,4aS,8aS)-4-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)CCCC(=C)[C@@H]2C1
InChIInChI=1S/C18H26O4/c1-11-7-6-8-18(4)15(11)9-14(12(2)17(20)21-5)10-16(18)22-13(3)19/h14-16H,1-2,6-10H2,3-5H3/t14-,15-,16-,18-/m0/s1
InChIKeyXKXDSSTYIFMJPL-OVWQWFNUSA-N
MW306.40 g/mol
LogP3.42
Rot. Bonds3

About methyl 2-[(2S,4S,4aS,8aS)-4-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate

methyl 2-[(2S,4S,4aS,8aS)-4-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate (PubChem CID 15720103) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is methyl 2-[(2S,4S,4aS,8aS)-4-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2S,4S,4aS,8aS)-4-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate
PubChem CID15720103
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namemethyl 2-[(2S,4S,4aS,8aS)-4-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)CCCC(=C)[C@@H]2C1
InChIInChI=1S/C18H26O4/c1-11-7-6-8-18(4)15(11)9-14(12(2)17(20)21-5)10-16(18)22-13(3)19/h14-16H,1-2,6-10H2,3-5H3/t14-,15-,16-,18-/m0/s1
InChIKeyXKXDSSTYIFMJPL-OVWQWFNUSA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(2S,4S,4aS,8aS)-4-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4S,4aS,8aS)-4-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(2S,4S,4aS,8aS)-4-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate (CID 15720103) is methyl 2-[(2S,4S,4aS,8aS)-4-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(2S,4S,4aS,8aS)-4-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(2S,4S,4aS,8aS)-4-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)CCCC(=C)[C@@H]2C1.
What is the InChIKey of methyl 2-[(2S,4S,4aS,8aS)-4-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate?
The InChIKey is XKXDSSTYIFMJPL-OVWQWFNUSA-N. The full InChI is InChI=1S/C18H26O4/c1-11-7-6-8-18(4)15(11)9-14(12(2)17(20)21-5)10-16(18)22-13(3)19/h14-16H,1-2,6-10H2,3-5H3/t14-,15-,16-,18-/m0/s1.
What are the key properties of methyl 2-[(2S,4S,4aS,8aS)-4-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate?
methyl 2-[(2S,4S,4aS,8aS)-4-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate has a molecular weight of 306.40 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4S,4aS,8aS)-4-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate is sourced from PubChem (CID 15720103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).