(3R,4S)-4-[(2S,3S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-2-yl]-3-methyloxetan-2-one

C19H26O4 — CID 102109955

IUPAC(3R,4S)-4-[(2S,3S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-2-yl]-3-methyloxetan-2-one
SMILESC=CC(C)[C@H](OCc1ccc(OC)cc1)[C@H](C)[C@@H]1OC(=O)[C@@H]1C
InChIInChI=1S/C19H26O4/c1-6-12(2)17(13(3)18-14(4)19(20)23-18)22-11-15-7-9-16(21-5)10-8-15/h6-10,12-14,17-18H,1,11H2,2-5H3/t12?,13-,14+,17-,18-/m0/s1
InChIKeyCFWMCEDJYRFJNZ-WGMSZMBKSA-N
MW318.41 g/mol
LogP3.60
Rot. Bonds8

About (3R,4S)-4-[(2S,3S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-2-yl]-3-methyloxetan-2-one

(3R,4S)-4-[(2S,3S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-2-yl]-3-methyloxetan-2-one (PubChem CID 102109955) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is (3R,4S)-4-[(2S,3S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-2-yl]-3-methyloxetan-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[(2S,3S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-2-yl]-3-methyloxetan-2-one
PubChem CID102109955
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name(3R,4S)-4-[(2S,3S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-2-yl]-3-methyloxetan-2-one
SMILESC=CC(C)[C@H](OCc1ccc(OC)cc1)[C@H](C)[C@@H]1OC(=O)[C@@H]1C
InChIInChI=1S/C19H26O4/c1-6-12(2)17(13(3)18-14(4)19(20)23-18)22-11-15-7-9-16(21-5)10-8-15/h6-10,12-14,17-18H,1,11H2,2-5H3/t12?,13-,14+,17-,18-/m0/s1
InChIKeyCFWMCEDJYRFJNZ-WGMSZMBKSA-N
XLogP3.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(2S,3S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-2-yl]-3-methyloxetan-2-one?
The IUPAC name of (3R,4S)-4-[(2S,3S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-2-yl]-3-methyloxetan-2-one (CID 102109955) is (3R,4S)-4-[(2S,3S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-2-yl]-3-methyloxetan-2-one.
What is the SMILES notation for (3R,4S)-4-[(2S,3S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-2-yl]-3-methyloxetan-2-one?
The canonical SMILES for (3R,4S)-4-[(2S,3S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-2-yl]-3-methyloxetan-2-one is C=CC(C)[C@H](OCc1ccc(OC)cc1)[C@H](C)[C@@H]1OC(=O)[C@@H]1C.
What is the InChIKey of (3R,4S)-4-[(2S,3S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-2-yl]-3-methyloxetan-2-one?
The InChIKey is CFWMCEDJYRFJNZ-WGMSZMBKSA-N. The full InChI is InChI=1S/C19H26O4/c1-6-12(2)17(13(3)18-14(4)19(20)23-18)22-11-15-7-9-16(21-5)10-8-15/h6-10,12-14,17-18H,1,11H2,2-5H3/t12?,13-,14+,17-,18-/m0/s1.
What are the key properties of (3R,4S)-4-[(2S,3S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-2-yl]-3-methyloxetan-2-one?
(3R,4S)-4-[(2S,3S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-2-yl]-3-methyloxetan-2-one has a molecular weight of 318.41 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(2S,3S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-2-yl]-3-methyloxetan-2-one is sourced from PubChem (CID 102109955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).