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

C18H26O4 — CID 14191255

IUPACmethyl 2-[(2R,4aS,7S)-7-acetyloxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CC[C@H](OC(C)=O)C(C)=C2C1
InChIInChI=1S/C18H26O4/c1-11(17(20)21-5)14-6-8-18(4)9-7-16(22-13(3)19)12(2)15(18)10-14/h14,16H,1,6-10H2,2-5H3/t14-,16+,18+/m1/s1
InChIKeyZZAYEDCFAAESIL-HFTRVMKXSA-N
MW306.40 g/mol
LogP3.56
Rot. Bonds3

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

methyl 2-[(2R,4aS,7S)-7-acetyloxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate (PubChem CID 14191255) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is methyl 2-[(2R,4aS,7S)-7-acetyloxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2R,4aS,7S)-7-acetyloxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
PubChem CID14191255
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namemethyl 2-[(2R,4aS,7S)-7-acetyloxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CC[C@H](OC(C)=O)C(C)=C2C1
InChIInChI=1S/C18H26O4/c1-11(17(20)21-5)14-6-8-18(4)9-7-16(22-13(3)19)12(2)15(18)10-14/h14,16H,1,6-10H2,2-5H3/t14-,16+,18+/m1/s1
InChIKeyZZAYEDCFAAESIL-HFTRVMKXSA-N
XLogP3.56
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 ≤ 53.56
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,4aS,7S)-7-acetyloxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(2R,4aS,7S)-7-acetyloxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate (CID 14191255) is methyl 2-[(2R,4aS,7S)-7-acetyloxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(2R,4aS,7S)-7-acetyloxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(2R,4aS,7S)-7-acetyloxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CC[C@H](OC(C)=O)C(C)=C2C1.
What is the InChIKey of methyl 2-[(2R,4aS,7S)-7-acetyloxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate?
The InChIKey is ZZAYEDCFAAESIL-HFTRVMKXSA-N. The full InChI is InChI=1S/C18H26O4/c1-11(17(20)21-5)14-6-8-18(4)9-7-16(22-13(3)19)12(2)15(18)10-14/h14,16H,1,6-10H2,2-5H3/t14-,16+,18+/m1/s1.
What are the key properties of methyl 2-[(2R,4aS,7S)-7-acetyloxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate?
methyl 2-[(2R,4aS,7S)-7-acetyloxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate has a molecular weight of 306.40 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,4aS,7S)-7-acetyloxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate is sourced from PubChem (CID 14191255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).