methyl (Z)-4-[(3S,3aS,7aS)-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-yl]pent-3-enoate

C16H22O4 — CID 162907295

IUPACmethyl (Z)-4-[(3S,3aS,7aS)-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-yl]pent-3-enoate
SMILESCOC(=O)C/C=C(/C)C1=C(C)CC[C@H]2[C@H](C)C(=O)O[C@H]12
InChIInChI=1S/C16H22O4/c1-9-5-7-12-11(3)16(18)20-15(12)14(9)10(2)6-8-13(17)19-4/h6,11-12,15H,5,7-8H2,1-4H3/b10-6-/t11-,12-,15-/m0/s1
InChIKeyYVXVQMWUXKMTIT-VBCXXGINSA-N
MW278.35 g/mol
LogP2.78
Rot. Bonds3

About methyl (Z)-4-[(3S,3aS,7aS)-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-yl]pent-3-enoate

methyl (Z)-4-[(3S,3aS,7aS)-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-yl]pent-3-enoate (PubChem CID 162907295) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl (Z)-4-[(3S,3aS,7aS)-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-yl]pent-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[(3S,3aS,7aS)-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-yl]pent-3-enoate
PubChem CID162907295
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namemethyl (Z)-4-[(3S,3aS,7aS)-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-yl]pent-3-enoate
SMILESCOC(=O)C/C=C(/C)C1=C(C)CC[C@H]2[C@H](C)C(=O)O[C@H]12
InChIInChI=1S/C16H22O4/c1-9-5-7-12-11(3)16(18)20-15(12)14(9)10(2)6-8-13(17)19-4/h6,11-12,15H,5,7-8H2,1-4H3/b10-6-/t11-,12-,15-/m0/s1
InChIKeyYVXVQMWUXKMTIT-VBCXXGINSA-N
XLogP2.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (Z)-4-[(3S,3aS,7aS)-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-yl]pent-3-enoate with MolForge

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Related Compounds

2(3H)-Benzofuranone, 3a,4,5,7a-tetrahydro-3,6-dimethyl-
CID 6427076
Wine lactone
CID 10820954
Sedanolide
CID 5018391
Cnidilide
CID 160710
Nagilactone F
CID 181498
Xantofyl Palmitate
CID 5281240
(1S,9R,12S)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
CID 46881219
Cembratetraene-16,2:19,6-diolide
CID 23815258
3,7,11,15(17)-Cembratetraene-16,2:19,6-diolide
CID 6451060
(3S,3aS,6E,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 6475829
Yukonin
CID 9882005
Millefin
CID 5319830

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[(3S,3aS,7aS)-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-yl]pent-3-enoate?
The IUPAC name of methyl (Z)-4-[(3S,3aS,7aS)-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-yl]pent-3-enoate (CID 162907295) is methyl (Z)-4-[(3S,3aS,7aS)-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-yl]pent-3-enoate.
What is the SMILES notation for methyl (Z)-4-[(3S,3aS,7aS)-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-yl]pent-3-enoate?
The canonical SMILES for methyl (Z)-4-[(3S,3aS,7aS)-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-yl]pent-3-enoate is COC(=O)C/C=C(/C)C1=C(C)CC[C@H]2[C@H](C)C(=O)O[C@H]12.
What is the InChIKey of methyl (Z)-4-[(3S,3aS,7aS)-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-yl]pent-3-enoate?
The InChIKey is YVXVQMWUXKMTIT-VBCXXGINSA-N. The full InChI is InChI=1S/C16H22O4/c1-9-5-7-12-11(3)16(18)20-15(12)14(9)10(2)6-8-13(17)19-4/h6,11-12,15H,5,7-8H2,1-4H3/b10-6-/t11-,12-,15-/m0/s1.
What are the key properties of methyl (Z)-4-[(3S,3aS,7aS)-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-yl]pent-3-enoate?
methyl (Z)-4-[(3S,3aS,7aS)-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-yl]pent-3-enoate has a molecular weight of 278.35 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[(3S,3aS,7aS)-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-yl]pent-3-enoate is sourced from PubChem (CID 162907295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).